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3-Amino-1-benzyl-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204137 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1ccccc1 FORMULA: C15H14N2O
MASS: 238.2845
EXACT MASS: 238.1106131
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4442 0.0000
C 3 0.4414 0.7194 0.0000
C 4 0.7159 0.7181 0.4459 0.0000
C 5 0.7167 0.4442 0.7193 0.4427 0.0000
C 6 0.4427 0.7891 0.7866 1.1453 1.1458 0.0000
O 7 0.8957 0.5584 1.2619 1.2612 0.8957 1.0364
N 8 1.2139 0.8782 1.1808 0.7942 0.4992 1.6352
C 9 0.7503 0.9028 1.1687 1.4567 1.3347 0.4350
C 10 1.1343 1.1544 0.7690 0.4423 0.8084 1.5417
C 11 0.8088 1.1560 0.4423 0.7690 1.1372 0.9988
C 12 0.8647 0.7933 1.3047 1.4764 1.2321 0.7485
C 13 1.1311 1.3230 1.5158 1.8468 1.7525 0.7305
C 14 1.3194 1.4661 0.8848 0.7667 1.1959 1.6575
C 15 1.1950 1.4674 0.7667 0.8869 1.3231 1.4362
C 16 1.4790 1.5825 1.8911 2.1834 2.0260 1.1200
C 17 1.2864 1.1758 1.7262 1.8802 1.5971 1.1314
C 18 1.5394 1.5219 1.9774 2.1960 1.9593 1.2740
O 7 N 8 C 9 C 10 C 11 C 12
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O 7 0.0000
N 8 1.1450 0.0000
C 9 0.8872 1.7784 0.0000
C 10 1.6840 0.9561 1.8835 0.0000
C 11 1.6850 1.5601 1.4292 0.8875 0.0000
C 12 0.5381 1.5991 0.4191 1.9187 1.6525 0.0000
C 13 1.2562 2.1987 0.4203 2.2609 1.7020 0.7281
C 14 2.0201 1.3995 2.0531 0.4445 0.7654 2.1688
C 15 2.0210 1.6483 1.8622 0.7691 0.4424 2.0573
C 16 1.3681 2.4302 0.7288 2.6121 2.1102 0.8420
C 17 0.7629 1.9047 0.7274 2.3220 2.0703 0.4217
C 18 1.1712 2.3017 0.8392 2.6371 2.2668 0.7287
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 2.3871 0.0000
C 15 2.1443 0.4417 0.0000
C 16 0.4217 2.7725 2.5512 0.0000
C 17 0.8409 2.5867 2.4784 0.7281 0.0000
C 18 0.7273 2.8587 2.6964 0.4190 0.4203 0.0000
ATOMIC CHARGES
N 1 -0.2531556401
C 2 0.2513258179
C 3 0.0520154400
C 4 0.0175222987
C 5 0.1915143765
C 6 0.1247588909
O 7 -0.2726003846
N 8 -0.1181848200
C 9 -0.0019981515
C 10 -0.0011642381
C 11 0.0146486224
C 12 -0.0026016076
C 13 -0.0026016076
C 14 -0.0001831423
C 15 0.0012605286
C 16 -0.0002688548
C 17 -0.0002688548
C 18 -0.0000186735
BOND ANGLES
5 4 3 C3 Car Car 108.095
4 3 1 Car Car Nam 107.577
10 14 15 Car Car Car 120.407
14 15 11 Car Car Car 119.938
16 18 17 Car Car Car 120.344
18 17 12 Car Car Car 119.864
3 4 5 Car Car C3 108.095
4 5 2 Car C3 C2 108.125
15 14 10 Car Car Car 120.407
14 10 4 Car Car Car 119.649
17 18 16 Car Car Car 120.344
18 16 13 Car Car Car 119.793
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
7 2 1 3 179.974
7 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
11 3 1 2 179.974
11 3 1 6 0.026
10 4 3 1 179.974
10 4 3 11 0.026
5 4 3 1 0.026
5 4 3 11 179.974
8 5 2 1 179.974
8 5 2 7 0.026
4 5 2 1 0.026
4 5 2 7 179.974
9 6 1 2 0.026
9 6 1 3 179.974
12 9 6 1 0.026
13 9 6 1 179.974
14 10 4 3 0.026
14 10 4 5 179.974
15 11 3 1 179.974
15 11 3 4 0.026
17 12 9 6 179.974
17 12 9 13 0.026
16 13 9 6 179.974
16 13 9 12 0.026
10 14 15 11 0.026
14 15 11 3 0.026
18 16 13 9 0.026
18 17 12 9 0.026
16 18 17 12 0.026
3 4 5 2 0.026
3 4 5 8 179.974
10 4 5 2 179.974
10 4 5 8 0.026
15 14 10 4 0.026
17 18 16 13 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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