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3,3,3-Triphenylpropionic acid |
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ID: API-42771 CAS:900-91-4 Supplier:APIchem SMILES:OC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1 ChemMol.com FORMULA: C21H18O2
MASS: 302.3664
EXACT MASS: 302.1306798
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
C 3 2.7225 2.4954 0.0000
C 4 1.7321 1.7321 1.0000 0.0000
C 5 2.7947 3.1433 1.0000 1.4142 0.0000
C 6 3.0022 2.1385 1.0000 1.4142 2.0000 0.0000
C 7 3.7180 3.3843 1.0000 2.0000 1.4142 1.4142
C 8 4.2436 4.2267 1.7320 2.6457 1.5060 2.3942
C 9 4.0001 2.9844 1.7320 2.3942 2.6457 1.0000
C 10 2.1960 3.0898 1.7321 1.5060 1.0001 2.6458
C 11 4.3647 3.6427 1.7320 2.6457 2.3942 1.5060
C 12 2.5744 1.2593 1.7321 1.5060 2.6458 1.0001
C 13 3.7677 4.1070 1.7320 2.3942 1.0000 2.6457
C 14 1.0000 1.0000 1.9697 1.0001 2.3588 2.0484
C 15 2.8672 4.0249 2.6458 2.5036 1.7321 3.6056
C 16 4.5390 3.2021 2.6457 3.1196 3.6055 1.7320
C 17 5.2364 5.1080 2.6457 3.6055 2.5036 3.1196
C 18 4.1945 4.8499 2.6457 3.1196 1.7320 3.6055
C 19 3.3510 1.7124 2.6458 2.5036 3.6056 1.7321
C 20 5.3350 4.6364 2.6457 3.6055 3.1196 2.5036
C 21 3.8219 4.8154 3.0000 3.1623 2.0000 4.0000
C 22 4.2681 2.6956 3.0000 3.1623 4.0000 2.0000
C 23 5.7137 5.2827 3.0000 4.0000 3.1623 3.1623
H 24 1.2891 1.9062 1.4951 0.6200 1.5276 2.0341
H 25 2.0295 1.4156 1.0813 0.6200 1.8413 0.9737
H 26 4.0487 4.2854 1.8397 2.6009 1.2564 2.6815
H 27 4.3708 3.5190 1.8396 2.6814 2.6008 1.4157
H 28 1.5773 2.6151 1.8397 1.2564 1.4158 2.6009
H 29 4.2521 3.3043 1.8397 2.6009 2.6815 1.2564
H 30 1.9798 0.7235 1.8397 1.2564 2.6009 1.4158
H 31 4.2038 4.3242 1.8396 2.6814 1.4157 2.6008
H 32 2.8273 4.1974 3.1408 2.8388 2.2901 4.0601
H 33 5.1535 3.8163 3.1407 3.6973 4.0601 2.2900
H 34 5.6248 5.6295 3.1408 4.0601 2.8388 3.6974
H 35 4.8143 5.4293 3.1407 3.6973 2.2900 4.0601
H 36 3.3726 1.6446 3.1408 2.8388 4.0601 2.2901
H 37 5.7730 4.9240 3.1408 4.0601 3.6974 2.8388
H 38 4.2823 5.3793 3.6200 3.7556 2.6200 4.6200
H 39 4.7638 3.1185 3.6200 3.7556 4.6200 2.6200
H 40 6.3329 5.8849 3.6200 4.6200 3.7556 3.7556
H 41 0.6200 1.8396 3.2896 2.2901 3.4123 3.4639
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.5060 2.4495 0.0000
C 10 2.3942 2.4496 3.4641 0.0000
C 11 1.0000 1.7320 0.8966 3.3461 0.0000
C 12 2.3942 3.3461 1.7321 3.0000 2.4496 0.0000
C 13 1.5060 0.8966 3.0000 1.7321 2.4495 3.4641
C 14 2.9596 3.6457 3.0354 2.1321 3.4795 1.5792
C 15 3.1197 2.8755 4.3589 1.0000 4.1144 4.0000
C 16 2.5036 3.4252 1.0000 4.3589 1.7527 2.0000
C 17 1.7320 1.0000 2.8754 3.4253 2.0000 4.1144
C 18 2.5036 1.7527 4.0000 2.0000 3.4252 4.3589
C 19 3.1197 4.1144 2.0000 4.0000 2.8755 1.0000
C 20 1.7320 2.0000 1.7527 4.1144 1.0000 3.4253
C 21 3.1623 2.6084 4.5826 1.7321 4.1468 4.5826
C 22 3.1623 4.1468 1.7320 4.5826 2.6084 1.7321
C 23 2.0000 1.7320 2.6084 4.1469 1.7320 4.1469
H 24 2.4671 2.9548 3.0095 1.1888 3.2083 2.0296
H 25 1.9885 2.8114 1.9705 2.1108 2.4060 0.8898
H 26 1.4158 0.6201 2.9210 2.0584 2.2901 3.5574
H 27 1.2564 2.0583 0.6200 3.5192 0.3382 2.2901
H 28 2.6815 2.9210 3.5192 0.6200 3.5573 2.7431
H 29 1.4158 2.2901 0.3382 3.5574 0.6201 2.0584
H 30 2.6815 3.5573 2.2901 2.7431 2.9210 0.6200
H 31 1.2564 0.3382 2.7431 2.2901 2.0583 3.5192
H 32 3.6974 3.4938 4.8708 1.4158 4.6841 4.3433
H 33 2.8387 3.6773 1.4158 4.8708 1.9464 2.6200
H 34 2.2901 1.4158 3.4938 3.6774 2.6200 4.6841
H 35 2.8387 1.9464 4.3433 2.6200 3.6773 4.8708
H 36 3.6974 4.6841 2.6200 4.3433 3.4938 1.4158
H 37 2.2901 2.6200 1.9464 4.6841 1.4158 3.6774
H 38 3.7556 3.1360 5.1927 2.2901 4.7301 5.1927
H 39 3.7556 4.7301 2.2901 5.1927 3.1360 2.2901
H 40 2.6200 2.2901 3.1360 4.7302 2.2901 4.7302
H 41 4.2893 4.8511 4.4478 2.8034 4.8826 2.8968
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 3.3564 0.0000
C 15 2.0000 3.0381 0.0000
C 16 4.0000 3.5397 5.2915 0.0000
C 17 1.7527 4.6012 3.7417 3.7416 0.0000
C 18 1.0000 3.9937 1.7321 5.0000 2.3108 0.0000
C 19 4.3589 2.4104 5.0000 1.7321 4.7603 5.2915
C 20 2.8754 4.4706 4.7603 2.3108 1.7320 3.7416
C 21 1.7320 3.8642 1.0001 5.5678 3.2869 1.0000
C 22 4.5826 3.2906 5.5678 1.0000 4.6039 5.5678
C 23 2.6084 4.9516 4.6040 3.2869 1.0000 3.2869
H 24 2.5202 0.9452 2.1240 3.7362 3.9474 3.0740
H 25 2.7471 1.0813 3.1107 2.5810 3.6998 3.5732
H 26 0.3382 3.5834 2.3304 3.9164 1.4158 1.1438
H 27 2.7431 3.4486 4.3318 1.4158 2.3304 3.7289
H 28 2.2901 1.6233 1.4158 4.3318 3.9164 2.6200
H 29 2.9210 3.3047 4.4115 1.1438 2.6200 3.9164
H 30 3.5192 1.0036 3.7289 2.6200 4.4114 4.3318
H 31 0.6200 3.6770 2.6200 3.7289 1.1439 1.4158
H 32 2.6200 3.1974 0.6200 5.7745 4.3603 2.2901
H 33 4.3433 4.1551 5.7745 0.6200 3.8362 5.3371
H 34 1.9464 5.0602 3.8363 4.3603 0.6201 2.2322
H 35 1.4158 4.5944 2.2901 5.3371 2.2322 0.6200
H 36 4.8708 2.5257 5.3371 2.2901 5.3616 5.7745
H 37 3.4938 4.8669 5.3616 2.2322 2.2901 4.3603
H 38 2.2901 4.4114 1.4158 6.1810 3.7195 1.4158
H 39 5.1927 3.8090 6.1810 1.4158 5.1356 6.1810
H 40 3.1360 5.5703 5.1357 3.7195 1.4158 3.7195
H 41 4.3876 1.4157 3.4179 4.8949 5.8404 4.8035
C 19 C 20 C 21 C 22 C 23 H 24
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C 19 0.0000
C 20 3.7417 0.0000
C 21 5.5678 4.6039 0.0000
C 22 1.0001 3.2869 6.0000 0.0000
C 23 4.6040 1.0000 4.2426 4.2426 0.0000
H 24 3.0036 4.1405 2.9205 3.7338 4.4484 0.0000
H 25 1.8896 3.4020 3.7192 2.5506 3.9400 1.1879
H 26 4.4115 2.6200 1.9916 4.5610 2.2901 2.7834
H 27 2.6200 1.1439 4.4186 2.2900 1.9917 3.2700
H 28 3.7289 4.4114 2.2901 4.4187 4.5610 0.7393
H 29 2.3304 1.4158 4.5610 1.9916 2.2901 3.2060
H 30 1.4158 3.9164 4.4187 2.2901 4.5610 1.6412
H 31 4.3318 2.3304 2.2900 4.4186 1.9917 2.9233
H 32 5.3371 5.3616 1.4158 5.9770 5.2233 2.3591
H 33 2.2901 2.2322 5.9770 1.4157 3.2322 4.3167
H 34 5.3616 2.2901 3.2321 5.2233 1.4158 4.3412
H 35 5.7745 3.8362 1.4157 5.9770 3.2322 3.6830
H 36 0.6200 4.3603 5.9770 1.4158 5.2233 3.2611
H 37 3.8363 0.6201 5.2233 3.2321 1.4158 4.6235
H 38 6.1810 5.1356 0.6200 6.6200 4.7015 3.4749
H 39 1.4158 3.7195 6.6200 0.6200 4.7015 4.3134
H 40 5.1357 1.4158 4.7015 4.7015 0.6200 5.0656
H 41 3.5453 5.8666 4.3920 4.5115 6.2890 1.8978
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.8967 0.0000
H 27 2.3673 2.6017 0.0000
H 28 1.8716 2.6017 3.6793 0.0000
H 29 2.2281 2.8060 0.3012 3.6671 0.0000
H 30 0.7723 3.6671 2.8059 2.3800 2.6017 0.0000
H 31 2.9173 0.3012 2.3800 2.8059 2.6017 3.6793
H 32 3.4585 2.9501 4.8860 1.6200 4.9470 4.0000
H 33 3.1790 4.2184 1.6200 4.8860 1.4230 3.2400
H 34 4.2145 1.6200 2.9502 4.2184 3.2401 4.9470
H 35 4.1193 1.4230 4.0000 3.2400 4.2184 4.8860
H 36 2.2579 4.9470 3.2400 4.0000 2.9501 1.6200
H 37 3.7862 3.2401 1.4231 4.9470 1.6200 4.2184
H 38 4.3237 2.5162 5.0104 2.8059 5.1620 5.0104
H 39 3.1389 5.1620 2.8059 5.0104 2.5162 2.8059
H 40 4.5535 2.8059 2.5163 5.1620 2.8059 5.1620
H 41 2.4960 4.6673 4.8624 2.1835 4.7203 2.2781
H 31 H 32 H 33 H 34 H 35 H 36
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H 31 0.0000
H 32 3.2400 0.0000
H 33 4.0000 6.2815 0.0000
H 34 1.4231 4.4417 4.4418 0.0000
H 35 1.6200 2.8059 5.6200 1.9899 0.0000
H 36 4.8860 5.6200 2.8059 5.9581 6.2815 0.0000
H 37 2.9502 5.9581 1.9899 2.8060 4.4418 4.4417
H 38 2.8059 1.6200 6.5813 3.5793 1.6199 6.5813
H 39 5.0104 6.5813 1.6199 5.7556 6.5813 1.6200
H 40 2.5163 5.7556 3.5793 1.6200 3.5793 5.7556
H 41 4.8188 3.3106 5.5146 6.2384 5.4234 3.4579
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 5.7556 0.0000
H 39 3.5793 7.2400 0.0000
H 40 1.6200 5.1195 5.1195 0.0000
H 41 6.2782 4.8253 4.9566 6.9090 0.0000
ATOMIC CHARGES
O 1 -0.4805764128
O 2 -0.2509665300
C 3 0.0554737633
C 4 0.0623970549
C 5 -0.0320175042
C 6 -0.0320175042
C 7 -0.0320175042
C 8 -0.0573896099
C 9 -0.0573896099
C 10 -0.0573896099
C 11 -0.0573896099
C 12 -0.0573896099
C 13 -0.0573896099
C 14 0.3061913056
C 15 -0.0614639680
C 16 -0.0614639680
C 17 -0.0614639680
C 18 -0.0614639680
C 19 -0.0614639680
C 20 -0.0614639680
C 21 -0.0617407767
C 22 -0.0617407767
C 23 -0.0617407767
H 24 0.0392749976
H 25 0.0392749976
H 26 0.0620664762
H 27 0.0620664762
H 28 0.0620664762
H 29 0.0620664762
H 30 0.0620664762
H 31 0.0620664762
H 32 0.0617669059
H 33 0.0617669059
H 34 0.0617669059
H 35 0.0617669059
H 36 0.0617669059
H 37 0.0617669059
H 38 0.0617583591
H 39 0.0617583591
H 40 0.0617583591
H 41 0.2950517637
BOND ANGLES
41 1 14 HO O3 C2 119.993
14 1 41 C2 O3 HO 119.993
5 3 4 Car C3 C3 90.000
3 4 14 C3 C3 C2 160.003
3 4 24 C3 C3 HC 133.334
3 4 25 C3 C3 HC 80.006
6 3 4 Car C3 C3 90.000
3 4 14 C3 C3 C2 160.003
3 4 24 C3 C3 HC 133.334
3 4 25 C3 C3 HC 80.006
7 3 4 Car C3 C3 179.974
3 4 14 C3 C3 C2 160.003
3 4 24 C3 C3 HC 133.334
3 4 25 C3 C3 HC 80.006
4 3 5 C3 C3 Car 90.000
3 5 10 C3 Car Car 119.998
3 5 13 C3 Car Car 120.001
6 3 5 Car C3 Car 179.974
3 5 10 C3 Car Car 119.998
3 5 13 C3 Car Car 120.001
7 3 5 Car C3 Car 90.000
3 5 10 C3 Car Car 119.998
3 5 13 C3 Car Car 120.001
4 3 6 C3 C3 Car 90.000
3 6 9 C3 Car Car 120.001
3 6 12 C3 Car Car 119.998
5 3 6 Car C3 Car 179.974
3 6 9 C3 Car Car 120.001
3 6 12 C3 Car Car 119.998
7 3 6 Car C3 Car 90.000
3 6 9 C3 Car Car 120.001
3 6 12 C3 Car Car 119.998
4 3 7 C3 C3 Car 179.974
3 7 8 C3 Car Car 120.001
3 7 11 C3 Car Car 120.001
5 3 7 Car C3 Car 90.000
3 7 8 C3 Car Car 120.001
3 7 11 C3 Car Car 120.001
6 3 7 Car C3 Car 90.000
3 7 8 C3 Car Car 120.001
3 7 11 C3 Car Car 120.001
24 4 14 HC C3 C2 66.663
25 4 14 HC C3 C2 79.997
14 4 24 C2 C3 HC 66.663
25 4 24 HC C3 HC 146.660
14 4 25 C2 C3 HC 79.997
24 4 25 HC C3 HC 146.660
13 5 10 Car Car Car 120.001
5 10 15 Car Car Car 119.998
5 10 28 Car Car HC 120.000
10 5 13 Car Car Car 120.001
5 13 18 Car Car Car 120.001
5 13 31 Car Car HC 119.998
12 6 9 Car Car Car 120.001
6 9 16 Car Car Car 120.001
6 9 27 Car Car HC 119.998
9 6 12 Car Car Car 120.001
6 12 19 Car Car Car 119.998
6 12 30 Car Car HC 120.000
11 7 8 Car Car Car 119.999
7 8 17 Car Car Car 120.001
7 8 26 Car Car HC 120.002
8 7 11 Car Car Car 119.999
7 11 20 Car Car Car 120.001
7 11 29 Car Car HC 120.002
26 8 17 HC Car Car 119.997
8 17 23 Car Car Car 120.001
8 17 34 Car Car HC 119.997
17 8 26 Car Car HC 119.997
27 9 16 HC Car Car 120.002
9 16 22 Car Car Car 120.001
9 16 33 Car Car HC 120.002
16 9 27 Car Car HC 120.002
28 10 15 HC Car Car 120.002
10 15 21 Car Car Car 119.998
10 15 32 Car Car HC 120.002
15 10 28 Car Car HC 120.002
29 11 20 HC Car Car 119.997
11 20 23 Car Car Car 120.001
11 20 37 Car Car HC 119.997
20 11 29 Car Car HC 119.997
30 12 19 HC Car Car 120.002
12 19 22 Car Car Car 119.998
12 19 36 Car Car HC 120.002
19 12 30 Car Car HC 120.002
31 13 18 HC Car Car 120.002
13 18 21 Car Car Car 120.001
13 18 35 Car Car HC 120.002
18 13 31 Car Car HC 120.002
32 15 21 HC Car Car 120.000
15 21 38 Car Car HC 119.998
21 15 32 Car Car HC 120.000
33 16 22 HC Car Car 119.998
16 22 39 Car Car HC 120.001
22 16 33 Car Car HC 119.998
34 17 23 HC Car Car 120.002
17 23 40 Car Car HC 120.001
23 17 34 Car Car HC 120.002
35 18 21 HC Car Car 119.998
18 21 38 Car Car HC 120.001
21 18 35 Car Car HC 119.998
36 19 22 HC Car Car 120.000
19 22 39 Car Car HC 119.998
22 19 36 Car Car HC 120.000
37 20 23 HC Car Car 120.002
20 23 40 Car Car HC 120.001
23 20 37 Car Car HC 120.002
TORSION ANGLES
41 1 14 2 0.026
41 1 14 4 179.974
5 3 4 14 179.974
5 3 4 24 0.026
5 3 4 25 179.974
6 3 4 14 0.026
6 3 4 24 179.974
6 3 4 25 0.026
7 3 4 14 180.000
7 3 4 24 180.000
7 3 4 25 180.000
4 3 5 10 0.026
4 3 5 13 179.974
6 3 5 10 180.000
6 3 5 13 180.000
7 3 5 10 179.974
7 3 5 13 0.026
4 3 6 9 179.974
4 3 6 12 0.026
5 3 6 9 180.000
5 3 6 12 180.000
7 3 6 9 0.026
7 3 6 12 179.974
4 3 7 8 180.000
4 3 7 11 180.000
5 3 7 8 0.026
5 3 7 11 179.974
6 3 7 8 179.974
6 3 7 11 0.026
3 4 14 1 179.974
3 4 14 2 0.026
24 4 14 1 0.026
24 4 14 2 179.974
25 4 14 1 179.974
25 4 14 2 0.026
3 5 10 15 179.974
3 5 10 28 0.026
13 5 10 15 0.026
13 5 10 28 179.974
3 5 13 18 179.974
3 5 13 31 0.026
10 5 13 18 0.026
10 5 13 31 179.974
3 6 9 16 179.974
3 6 9 27 0.026
12 6 9 16 0.026
12 6 9 27 179.974
3 6 12 19 179.974
3 6 12 30 0.026
9 6 12 19 0.026
9 6 12 30 179.974
3 7 8 17 179.974
3 7 8 26 0.026
11 7 8 17 0.026
11 7 8 26 179.974
3 7 11 20 179.974
3 7 11 29 0.026
8 7 11 20 0.026
8 7 11 29 179.974
7 8 17 23 0.026
7 8 17 34 179.974
26 8 17 23 179.974
26 8 17 34 0.026
6 9 16 22 0.026
6 9 16 33 179.974
27 9 16 22 179.974
27 9 16 33 0.026
5 10 15 21 0.026
5 10 15 32 179.974
28 10 15 21 179.974
28 10 15 32 0.026
7 11 20 23 0.026
7 11 20 37 179.974
29 11 20 23 179.974
29 11 20 37 0.026
6 12 19 22 0.026
6 12 19 36 179.974
30 12 19 22 179.974
30 12 19 36 0.026
5 13 18 21 0.026
5 13 18 35 179.974
31 13 18 21 179.974
31 13 18 35 0.026
10 15 21 18 0.026
10 15 21 38 179.974
32 15 21 18 179.974
32 15 21 38 0.026
9 16 22 19 0.026
9 16 22 39 179.974
33 16 22 19 179.974
33 16 22 39 0.026
8 17 23 20 0.026
8 17 23 40 179.974
34 17 23 20 179.974
34 17 23 40 0.026
13 18 21 15 0.026
13 18 21 38 179.974
35 18 21 15 179.974
35 18 21 38 0.026
12 19 22 16 0.026
12 19 22 39 179.974
36 19 22 16 179.974
36 19 22 39 0.026
11 20 23 17 0.026
11 20 23 40 179.974
37 20 23 17 179.974
37 20 23 40 0.026
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