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(4-Cyano-phenyl)-acetic acid |
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ID: B187338 CAS:5462-71-5 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N#Cc1ccc(CC(=O)O)cc1 FORMULA: C9H7NO2
MASS: 161.1574
EXACT MASS: 161.0476785
INTERATOMIC DISTANCES
N 1 C 2 C 3 O 4 C 5 C 6
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N 1 0.0000
C 2 0.8250 0.0000
C 3 4.1227 3.7754 0.0000
O 4 3.7754 3.5878 0.8250 0.0000
C 5 1.4295 0.8218 2.9734 2.8542 0.0000
C 6 3.7797 3.2958 0.8269 1.4301 2.4741 0.0000
C 7 2.9760 2.4725 1.4292 1.6502 1.6508 0.8233
O 8 4.9482 4.5884 0.8254 1.4316 3.7794 1.4292
C 9 1.6487 1.4250 2.4741 2.1785 0.8269 2.1837
C 10 2.1781 1.4218 2.8625 2.9756 0.8208 2.1875
C 11 2.8533 2.1752 2.1877 2.4766 1.4238 1.4333
C 12 2.4720 2.1777 1.6508 1.4250 1.4292 1.4331
C 7 O 8 C 9 C 10 C 11 C 12
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C 7 0.0000
O 8 2.1819 0.0000
C 9 1.4331 3.2995 0.0000
C 10 1.4334 3.6007 1.4306 0.0000
C 11 0.8264 2.8625 1.6500 0.8254 0.0000
C 12 0.8333 2.4762 0.8233 1.6553 1.4342 0.0000
ATOMIC CHARGES
N 1 -0.1908306601
C 2 0.1004129494
C 3 0.3692189729
O 4 -0.2452766575
C 5 0.0684282631
C 6 0.1403578494
C 7 -0.0109082692
O 8 -0.2452766575
C 9 0.0099666618
C 10 0.0099666618
C 11 -0.0030295571
C 12 -0.0030295571
BOND ANGLES
12 7 11 Car Car Car 119.571
7 11 10 Car Car Car 120.397
11 7 12 Car Car Car 119.571
7 12 9 Car Car Car 119.780
TORSION ANGLES
4 3 6 7 0.026
8 3 6 7 179.974
9 5 2 1 0.026
10 5 2 1 179.974
3 6 7 11 179.974
3 6 7 12 0.026
6 7 11 10 179.974
12 7 11 10 0.026
12 9 5 2 179.974
12 9 5 10 0.026
11 10 5 2 179.974
11 10 5 9 0.026
7 11 10 5 0.026
7 12 9 5 0.026
6 7 12 9 179.974
11 7 12 9 0.026
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