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3-Amino-1-(2-chloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204150 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1c(Cl)cccc1 FORMULA: C15H12ClFN2O
MASS: 290.7200
EXACT MASS: 290.0622189
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 0.7158 0.7181 0.0000
C 4 0.4427 0.7181 0.4416 0.0000
C 5 0.7166 0.4442 0.4427 0.7158 0.0000
C 6 0.5003 0.8928 1.1644 0.7732 1.2167 0.0000
C 7 0.7068 0.9681 1.4214 1.0818 1.3708 0.3652
C 8 0.8088 1.1560 0.7689 0.4445 1.1372 0.9186
C 9 1.1343 1.1544 0.4424 0.7654 0.8084 1.5374
O 10 0.8918 0.5542 1.2570 1.2570 0.8918 1.1733
C 11 1.1091 1.3897 1.8137 1.4393 1.7907 0.6671
N 12 1.2180 0.8822 0.7975 1.1807 0.5034 1.7171
C 13 1.3212 1.4667 0.7667 0.8848 1.1954 1.6170
C 14 1.1954 1.4667 0.8848 0.7667 1.3212 1.3625
Cl 15 1.3628 1.7365 1.9931 1.5660 2.0793 0.8626
F 16 1.9140 2.0285 1.3118 1.4792 1.7044 2.2040
C 17 0.7696 0.8175 1.4415 1.2097 1.2608 0.6943
C 18 1.4289 1.6254 2.1447 1.8036 2.0561 1.0478
C 19 1.1880 1.1787 1.8440 1.6289 1.6198 1.0668
C 20 1.4629 1.5432 2.1605 1.8848 1.9873 1.2032
C 7 C 8 C 9 O 10 C 11 N 12
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C 7 0.0000
C 8 1.2797 0.0000
C 9 1.8283 0.8875 0.0000
O 10 1.0625 1.6810 1.6799 0.0000
C 11 0.4220 1.5500 2.2016 1.4315 0.0000
N 12 1.8467 1.5635 0.9578 1.1453 2.2687 0.0000
C 13 1.9534 0.7690 0.4425 2.0163 2.2776 1.3995
C 14 1.7221 0.4445 0.7654 2.0163 1.9923 1.6482
Cl 15 0.8300 1.5232 2.3175 1.8924 0.5292 2.5793
F 16 2.5454 1.3213 0.8960 2.5676 2.8593 1.7848
C 17 0.4204 1.5165 1.8792 0.7069 0.7306 1.6782
C 18 0.7256 1.9541 2.5538 1.5250 0.4179 2.5036
C 19 0.7261 1.9294 2.2848 0.8869 0.8408 1.9886
C 20 0.8388 2.1179 2.5928 1.3058 0.7260 2.3852
C 13 C 14 Cl 15 F 16 C 17 C 18
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C 13 0.0000
C 14 0.4416 0.0000
Cl 15 2.2913 1.9314 0.0000
F 16 0.5945 0.9060 2.8352 0.0000
C 17 2.0908 1.9383 1.2205 2.6834 0.0000
C 18 2.6642 2.3981 0.8195 3.2518 0.8398 0.0000
C 19 2.5089 2.3553 1.3700 3.1007 0.4194 0.7267
C 20 2.7684 2.5591 1.2109 3.3629 0.7288 0.4178
C 19 C 20
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C 19 0.0000
C 20 0.4220 0.0000
ATOMIC CHARGES
N 1 -0.2531260100
C 2 0.2513271055
C 3 0.0197541273
C 4 0.0521580630
C 5 0.1915848481
C 6 0.1255938349
C 7 0.0085930830
C 8 0.0169528692
C 9 0.0284752407
O 10 -0.2726003791
C 11 0.0553065484
N 12 -0.1181838423
C 13 0.1399686938
C 14 0.0308971383
Cl 15 -0.0825180434
F 16 -0.2041804761
C 17 -0.0017636683
C 18 0.0111296032
C 19 -0.0002155014
C 20 0.0008467654
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
9 13 14 Car Car Car 119.949
13 14 8 Car Car Car 120.407
18 20 19 Car Car Car 119.847
20 19 17 Car Car Car 120.035
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 108.132
14 13 9 Car Car Car 119.949
13 9 3 Car Car Car 120.096
19 20 18 Car Car Car 119.847
20 18 11 Car Car Car 120.651
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
10 2 1 4 179.974
10 2 1 6 0.026
9 3 4 1 179.974
9 3 4 8 0.026
5 3 4 1 0.026
5 3 4 8 179.974
3 4 1 2 0.026
3 4 1 6 179.974
8 4 1 2 179.974
8 4 1 6 0.026
12 5 2 1 179.974
12 5 2 10 0.026
3 5 2 1 0.026
3 5 2 10 179.974
7 6 1 2 0.026
7 6 1 4 179.974
11 7 6 1 179.974
17 7 6 1 0.026
14 8 4 3 0.026
14 8 4 1 179.974
13 9 3 4 0.026
13 9 3 5 179.974
15 11 7 6 0.026
15 11 7 17 179.974
18 11 7 6 179.974
18 11 7 17 0.026
16 13 14 8 179.974
9 13 14 8 0.026
13 14 8 4 0.026
19 17 7 6 179.974
19 17 7 11 0.026
20 18 11 7 0.026
20 18 11 15 179.974
20 19 17 7 0.026
18 20 19 17 0.026
4 3 5 2 0.026
4 3 5 12 179.974
9 3 5 2 179.974
9 3 5 12 0.026
14 13 9 3 0.026
16 13 9 3 179.974
19 20 18 11 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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