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3-Aminomethylbenzoic acid |
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ID: API-45653 CAS:2393-20-6 Supplier:APIchem SMILES:OC(=O)c1cc(CC)ccc1 ChemMol.com FORMULA: C9H10O2
MASS: 150.1745
EXACT MASS: 150.0680796
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 3.4641 3.0000 0.0000
C 4 4.3589 3.6055 1.0000 0.0000
C 5 2.6458 2.0000 1.0000 1.7320 0.0000
C 6 3.6056 3.6055 1.0000 1.7320 1.7320 0.0000
C 7 1.7321 1.7320 1.7320 2.6457 1.0000 2.0000
C 8 5.1962 4.5826 1.7320 1.0000 2.6457 2.0000
C 9 3.0000 3.4641 1.7321 2.6458 2.0000 1.0001
C 10 2.0000 2.6458 2.0000 3.0000 1.7321 1.7321
C 11 1.0001 1.0000 2.6457 3.4641 1.7320 3.0000
H 12 4.0507 3.1102 1.0812 0.6200 1.4155 2.0294
H 13 4.8282 3.8982 1.5968 0.6200 2.1829 2.3451
H 14 2.8292 1.7732 1.4158 1.8397 0.6200 2.2900
H 15 4.2101 4.2100 1.4158 1.8396 2.2901 0.6200
H 16 5.5323 4.7390 2.1114 1.1766 2.9083 2.5558
H 17 5.7415 5.1927 2.2901 1.6200 3.2380 2.3715
H 18 4.9156 4.5067 1.5200 1.1766 2.5121 1.4955
H 19 3.3533 4.0130 2.2901 3.1408 2.6200 1.4158
H 20 1.7732 2.8292 2.6200 3.6200 2.2901 2.2901
H 21 0.6200 1.8397 4.0131 4.8708 3.1408 4.2101
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 3.4641 0.0000
C 9 1.7321 3.0000 0.0000
C 10 1.0001 3.6056 1.0000 0.0000
C 11 1.0000 4.3589 2.6458 1.7321 0.0000
H 12 2.4059 1.5967 2.8113 2.9561 3.1021 0.0000
H 13 3.1512 1.0812 3.2657 3.5889 3.8917 0.7971
H 14 1.4157 2.8292 2.6200 2.2901 1.8396 1.3414
H 15 2.6200 1.7732 1.4158 2.2901 3.6200 2.2859
H 16 3.8121 0.6200 3.5505 4.0751 4.6402 1.6343
H 17 4.0130 0.6200 3.3533 4.0601 4.9340 2.2128
H 18 3.1995 0.6200 2.4825 3.1879 4.1517 1.7880
H 19 2.2901 3.3533 0.6200 1.4158 3.1408 3.3699
H 20 1.4158 4.2100 1.4158 0.6200 1.8397 3.5650
H 21 2.2901 5.7415 3.6200 2.6200 1.4158 4.5177
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.1356 0.0000
H 15 2.3980 2.8059 0.0000
H 16 0.8923 2.9660 2.3825 0.0000
H 17 1.6309 3.4458 2.0000 0.8768 0.0000
H 18 1.5201 2.8250 1.1751 1.2400 0.8768 0.0000
H 19 3.7574 3.2400 1.6200 3.9391 3.6200 2.7823
H 20 4.2080 2.8059 2.8059 4.6900 4.6468 3.7711
H 21 5.3075 3.2380 4.8185 6.0474 6.3006 5.4888
H 19 H 20 H 21
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H 19 0.0000
H 20 1.6200 0.0000
H 21 3.9665 2.3716 0.0000
ATOMIC CHARGES
O 1 -0.4771243912
O 2 -0.2451307048
C 3 -0.0468408663
C 4 -0.0305045181
C 5 -0.0445980307
C 6 -0.0585407167
C 7 0.0590895371
C 8 -0.0612650244
C 9 -0.0607269839
C 10 -0.0477563770
C 11 0.3368102679
H 12 0.0310510975
H 13 0.0310510975
H 14 0.0628350499
H 15 0.0620291303
H 16 0.0232874591
H 17 0.0232874591
H 18 0.0232874591
H 19 0.0617868505
H 20 0.0625640534
H 21 0.2954081516
BOND ANGLES
21 1 11 HO O3 C2 119.998
11 1 21 C2 O3 HO 119.998
5 3 4 Car Car C3 120.001
3 4 8 Car C3 C3 120.001
3 4 12 Car C3 HC 79.995
3 4 13 Car C3 HC 160.002
6 3 4 Car Car C3 119.999
3 4 8 Car C3 C3 120.001
3 4 12 Car C3 HC 79.995
3 4 13 Car C3 HC 160.002
4 3 5 C3 Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 14 Car Car HC 120.002
6 3 5 Car Car Car 120.001
3 5 7 Car Car Car 120.001
3 5 14 Car Car HC 120.002
4 3 6 C3 Car Car 119.999
3 6 9 Car Car Car 120.001
3 6 15 Car Car HC 120.001
5 3 6 Car Car Car 120.001
3 6 9 Car Car Car 120.001
3 6 15 Car Car HC 120.001
12 4 8 HC C3 C3 160.004
4 8 16 C3 C3 HC 90.000
4 8 17 C3 C3 HC 179.974
4 8 18 C3 C3 HC 90.000
13 4 8 HC C3 C3 79.997
4 8 16 C3 C3 HC 90.000
4 8 17 C3 C3 HC 179.974
4 8 18 C3 C3 HC 90.000
8 4 12 C3 C3 HC 160.004
13 4 12 HC C3 HC 80.007
8 4 13 C3 C3 HC 79.997
12 4 13 HC C3 HC 80.007
14 5 7 HC Car Car 119.998
5 7 10 Car Car Car 120.001
5 7 11 Car Car C2 120.001
7 5 14 Car Car HC 119.998
15 6 9 HC Car Car 119.998
6 9 10 Car Car Car 119.998
6 9 19 Car Car HC 120.000
9 6 15 Car Car HC 119.998
11 7 10 C2 Car Car 119.998
7 10 20 Car Car HC 120.000
10 7 11 Car Car C2 119.998
17 8 16 HC C3 HC 90.000
18 8 16 HC C3 HC 179.974
16 8 17 HC C3 HC 90.000
18 8 17 HC C3 HC 90.000
16 8 18 HC C3 HC 179.974
17 8 18 HC C3 HC 90.000
19 9 10 HC Car Car 120.002
9 10 20 Car Car HC 120.002
10 9 19 Car Car HC 120.002
TORSION ANGLES
21 1 11 2 0.026
21 1 11 7 179.974
5 3 4 8 179.974
5 3 4 12 0.026
5 3 4 13 0.026
6 3 4 8 0.026
6 3 4 12 179.974
6 3 4 13 179.974
4 3 5 7 179.974
4 3 5 14 0.026
6 3 5 7 0.026
6 3 5 14 179.974
4 3 6 9 179.974
4 3 6 15 0.026
5 3 6 9 0.026
5 3 6 15 179.974
3 4 8 16 179.974
3 4 8 17 180.000
3 4 8 18 0.026
12 4 8 16 0.026
12 4 8 17 180.000
12 4 8 18 179.974
13 4 8 16 0.026
13 4 8 17 180.000
13 4 8 18 179.974
3 5 7 10 0.026
3 5 7 11 179.974
14 5 7 10 179.974
14 5 7 11 0.026
3 6 9 10 0.026
3 6 9 19 179.974
15 6 9 10 179.974
15 6 9 19 0.026
5 7 10 9 0.026
5 7 10 20 179.974
11 7 10 9 179.974
11 7 10 20 0.026
5 7 11 1 179.974
5 7 11 2 0.026
10 7 11 1 0.026
10 7 11 2 179.974
6 9 10 7 0.026
6 9 10 20 179.974
19 9 10 7 179.974
19 9 10 20 0.026
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