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Zaltoprofen |
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ID: B184436 CAS:89482-00-8 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:S1c2c(C(=O)Cc3c1ccc(c3)C(C(=O)O)C)cccc2 FORMULA: C17H14O3S
MASS: 298.3563
EXACT MASS: 298.0663653
INTERATOMIC DISTANCES
S 1 C 2 C 3 C 4 C 5 C 6
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S 1 0.0000
C 2 1.6792 0.0000
C 3 1.3493 0.7542 0.0000
C 4 0.7522 1.3435 0.7417 0.0000
C 5 1.3412 1.3445 1.6827 1.6754 0.0000
C 6 0.7453 1.6850 1.6887 1.3511 0.7492 0.0000
C 7 2.2395 2.6317 2.9687 2.8170 1.3044 1.4991
C 8 1.6846 0.7480 1.3576 1.6829 0.7514 1.3584
C 9 3.3902 3.9123 4.2464 4.0375 2.5901 2.6881
C 10 2.0070 1.9622 2.4112 2.4215 0.7517 1.2966
C 11 2.9777 3.2565 3.6624 3.5501 1.9803 2.2381
O 12 2.4086 0.7421 1.2655 1.9782 1.9801 2.4142
C 13 1.9338 2.8152 2.9642 2.6282 1.5023 1.2932
O 14 3.1967 4.0330 4.2404 3.9073 2.6899 2.5771
C 15 1.2350 2.4285 2.4131 1.9673 1.3029 0.7489
O 16 4.1217 4.5419 4.9270 4.7553 3.2515 3.4104
C 17 2.0085 1.2406 0.7432 1.2879 2.4034 2.4260
C 18 1.2294 2.0030 1.2843 0.7411 2.3917 1.9548
C 19 3.4295 3.3566 3.8833 3.9055 2.2415 2.6870
C 20 2.2316 1.9393 1.2875 1.4859 2.9506 2.8087
C 21 1.9302 2.2354 1.4859 1.2875 2.9464 2.6197
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 1.9451 0.0000
C 9 1.2857 3.2086 0.0000
C 10 0.7535 1.2369 1.9767 0.0000
C 11 0.7389 2.5302 0.7454 1.2950 0.0000
O 12 3.2005 1.2581 4.4522 2.4755 3.7536 0.0000
C 13 0.7547 2.2473 1.4909 1.3027 1.2943 3.4807
O 14 1.4827 3.3940 0.7416 2.2361 1.2857 4.6514
C 15 1.3035 2.0232 2.2383 1.5038 1.9772 3.1501
O 16 1.9603 3.8154 0.7389 2.5808 1.2857 5.0310
C 17 3.7002 1.9683 4.9817 3.1119 4.3822 1.3509
C 18 3.4533 2.4189 4.6196 3.1268 4.1921 2.5406
C 19 1.2804 2.6086 1.2860 1.4898 0.7398 3.7276
C 20 4.2074 2.6292 5.4665 3.6905 4.9195 2.0942
C 21 4.1017 2.8110 5.3058 3.6972 4.8365 2.5879
C 13 O 14 C 15 O 16 C 17 C 18
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C 13 0.0000
O 14 1.2840 0.0000
C 15 0.7475 1.9679 0.0000
O 16 2.2298 1.2839 2.9772 0.0000
C 17 3.7065 4.9835 3.1393 5.6545 0.0000
C 18 3.1565 4.4031 2.4355 5.3510 1.4875 0.0000
C 19 1.9711 1.9618 2.5840 1.4850 4.5603 4.5975
C 20 4.0995 5.3826 3.4529 6.1664 0.7468 1.2864
C 21 3.8636 5.1244 3.1575 6.0301 1.2900 0.7447
C 19 C 20 C 21
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C 19 0.0000
C 20 5.1688 0.0000
C 21 5.1855 0.7417 0.0000
ATOMIC CHARGES
S 1 -0.0871488648
C 2 0.1779107808
C 3 0.0410230868
C 4 0.0321988583
C 5 -0.0087486321
C 6 0.0258936727
C 7 -0.0120814753
C 8 0.0959024141
C 9 0.3683381010
C 10 -0.0070779293
C 11 0.1256198495
O 12 -0.2909649405
C 13 -0.0032489667
O 14 -0.2453037867
C 15 0.0058615688
O 16 -0.2453037867
C 17 0.0033518816
C 18 0.0065662461
C 19 0.0165742654
C 20 0.0001233843
C 21 0.0005142726
BOND ANGLES
8 2 3 C3 C2 Car 129.302
2 3 4 C2 Car Car 127.821
7 10 5 Car Car Car 120.138
10 5 6 Car Car Car 119.524
17 20 21 Car Car Car 120.143
20 21 18 Car Car Car 119.863
5 10 7 Car Car Car 120.138
10 7 13 Car Car Car 119.483
3 2 8 Car C2 C3 129.302
2 8 5 C2 C3 Car 127.453
21 20 17 Car Car Car 120.143
20 17 3 Car Car Car 119.556
TORSION ANGLES
12 2 3 4 179.974
12 2 3 17 0.026
8 2 3 4 0.026
8 2 3 17 179.974
2 3 4 1 0.026
2 3 4 18 179.974
17 3 4 1 179.974
17 3 4 18 0.026
3 4 1 6 0.026
18 4 1 6 179.974
8 5 6 1 0.026
8 5 6 15 179.974
10 5 6 1 179.974
10 5 6 15 0.026
5 6 1 4 0.026
15 6 1 4 179.974
11 7 13 15 179.974
10 7 13 15 0.026
2 8 5 6 0.026
2 8 5 10 179.974
14 9 11 7 0.026
14 9 11 19 179.974
16 9 11 7 179.974
16 9 11 19 0.026
7 10 5 6 0.026
7 10 5 8 179.974
9 11 7 13 0.026
9 11 7 10 179.974
19 11 7 13 179.974
19 11 7 10 0.026
7 13 15 6 0.026
13 15 6 5 0.026
13 15 6 1 179.974
20 17 3 2 179.974
20 17 3 4 0.026
21 18 4 3 0.026
21 18 4 1 179.974
17 20 21 18 0.026
20 21 18 4 0.026
5 10 7 13 0.026
5 10 7 11 179.974
3 2 8 5 0.026
12 2 8 5 179.974
21 20 17 3 0.026
CHIRAL ATOMS
C 11 is chiral: counterclockwise
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