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4-(5-Amino-benzoimidazol-1-ylmethyl)-benzonitrile 3HCl salt |
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ID: B203974 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)ncn2Cc1ccc(cc1)C#N)N FORMULA: C15H12N4
MASS: 248.2826
EXACT MASS: 248.1061964
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.4724 0.0000
C 3 0.8183 0.4725 0.0000
C 4 0.9449 0.8183 0.4724 0.0000
C 5 0.8183 0.9449 0.8182 0.4724 0.0000
C 6 0.4725 0.8184 0.9449 0.8183 0.4724 0.0000
N 7 0.4724 0.8183 1.2500 1.4173 1.2499 0.8183
N 8 1.4105 1.2761 0.8632 0.4725 0.7644 1.2114
C 9 1.5633 1.5633 1.2305 0.7645 0.7645 1.2305
N 10 1.2761 1.4105 1.2113 0.7644 0.4725 0.8632
C 11 1.7021 1.4308 0.9589 0.8013 1.2215 1.6185
C 12 2.1449 1.8699 1.3974 1.2302 1.6178 2.0399
C 13 2.4600 2.1277 1.6651 1.5945 2.0166 2.4128
C 14 2.8846 2.5665 2.1004 1.9927 2.3884 2.8071
C 15 3.0230 2.7596 2.2872 2.0904 2.4275 2.8770
C 16 2.7726 2.5661 2.1003 1.8277 2.1079 2.5722
C 17 2.3277 2.1272 1.6649 1.3829 1.6749 2.1350
C 18 3.5613 3.2997 2.8273 2.6256 2.9476 3.4034
N 19 4.8047 4.5497 4.0772 3.8644 4.1616 4.6255
N 7 N 8 C 9 N 10 C 11 C 12
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N 7 0.0000
N 8 1.8821 0.0000
C 9 2.0108 0.4724 0.0000
N 10 1.6792 0.7644 0.4724 0.0000
C 11 2.1666 0.5174 0.9415 1.2818 0.0000
C 12 2.6103 0.8620 1.1709 1.5904 0.4439 0.0000
C 13 2.9113 1.2811 1.6152 2.0268 0.7968 0.4449
C 14 3.3415 1.6304 1.8923 2.3374 1.1927 0.7706
C 15 3.4917 1.6663 1.8207 2.2892 1.3312 0.8897
C 16 3.2450 1.3705 1.4412 1.9137 1.1550 0.7705
C 17 2.8001 0.9282 1.0513 1.5187 0.7393 0.4448
C 18 4.0308 2.1922 2.3043 2.7766 1.8716 1.4299
N 19 5.2754 3.4191 3.4743 3.9433 3.1210 2.6798
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 0.4449 0.0000
C 15 0.7705 0.4448 0.0000
C 16 0.8897 0.7705 0.4449 0.0000
C 17 0.7705 0.8898 0.7706 0.4449 0.0000
C 18 1.2608 0.8446 0.5405 0.8644 1.2742 0.0000
N 19 2.4836 2.0444 1.7902 2.0538 2.4913 1.2500
N 19
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N 19 0.0000
ATOMIC CHARGES
C 1 0.0906890612
C 2 0.0196377771
C 3 0.0201515069
C 4 0.0792662841
C 5 0.1001125042
C 6 0.0386687999
N 7 -0.1280053008
N 8 -0.3048025240
C 9 0.1787824005
N 10 -0.2238819628
C 11 0.1342833559
C 12 0.0004641571
C 13 -0.0017031538
C 14 0.0100142218
C 15 0.0684295101
C 16 0.0100142218
C 17 -0.0017031538
C 18 0.1004129546
N 19 -0.1908306601
BOND ANGLES
2 1 7 Car Car Npl 120.011
7 1 2 Npl Car Car 120.011
1 2 3 Car Car Car 119.995
5 4 8 Car Car Nar 107.998
4 8 9 Car Nar Car 108.004
4 8 11 Car Nar C3 107.998
11 8 9 C3 Nar Car 143.998
8 9 10 Nar Car Nar 107.997
9 8 11 Car Nar C3 143.998
8 11 12 Nar C3 Car 127.283
18 15 16 C1 Car Car 122.316
15 16 17 Car Car Car 120.001
16 15 18 Car Car C1 122.316
15 18 19 Car C1 N1 177.813
8 4 5 Nar Car Car 107.998
4 5 6 Car Car Car 120.011
TORSION ANGLES
10 5 6 1 179.974
4 5 6 1 0.026
5 6 1 7 179.974
5 6 1 2 0.026
6 1 2 3 0.026
7 1 2 3 179.974
1 2 3 4 0.026
2 3 4 8 179.974
2 3 4 5 0.026
3 4 8 9 179.974
3 4 8 11 0.026
5 4 8 9 0.026
5 4 8 11 179.974
4 8 9 10 0.026
11 8 9 10 179.974
8 9 10 5 0.026
9 10 5 6 179.974
9 10 5 4 0.026
4 8 11 12 179.974
9 8 11 12 0.026
8 11 12 13 179.974
8 11 12 17 0.026
11 12 13 14 179.974
17 12 13 14 0.026
12 13 14 15 0.026
13 14 15 16 0.026
13 14 15 18 179.974
14 15 16 17 0.026
18 15 16 17 179.974
15 16 17 12 0.026
16 17 12 11 179.974
16 17 12 13 0.026
14 15 18 19 179.974
16 15 18 19 0.026
3 4 5 6 0.026
3 4 5 10 179.974
8 4 5 6 179.974
8 4 5 10 0.026
CHIRAL ATOMS
N 8 is chiral: counterclockwise
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