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3-Amino-1-(3,4-dichloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204151 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1cc(c(cc1)Cl)Cl FORMULA: C15H11Cl2FN2O
MASS: 325.1650
EXACT MASS: 324.0232466
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4417 0.0000
C 3 0.7159 0.7141 0.0000
C 4 0.4427 0.7141 0.4417 0.0000
C 5 0.7167 0.4418 0.4427 0.7159 0.0000
C 6 0.4961 0.8876 1.1606 0.7697 1.2126 0.0000
C 7 0.8085 1.1506 0.7654 0.4424 1.1343 0.9187
C 8 1.1402 1.1561 0.4481 0.7711 0.8130 1.5397
C 9 1.1189 1.0822 1.7567 1.5615 1.5176 1.0445
O 10 0.8956 0.5625 1.2611 1.2611 0.8956 1.1731
C 11 1.4180 1.4655 2.1025 1.8491 1.9067 1.2036
C 12 0.7010 0.9639 1.4157 1.0759 1.3657 0.3612
C 13 0.7069 0.7531 1.3743 1.1482 1.1939 0.6627
N 14 1.2181 0.8814 0.7975 1.1808 0.5034 1.7130
C 15 1.4143 1.5835 2.1292 1.8045 2.0181 1.0667
C 16 1.3250 1.4667 0.7709 0.8885 1.1996 1.6174
Cl 17 1.4000 1.1966 1.9107 1.8260 1.5728 1.4695
C 18 1.1954 1.4626 0.8848 0.7667 1.3212 1.3606
C 19 1.1143 1.3782 1.8239 1.4583 1.7857 0.6927
Cl 20 1.9162 1.9073 2.5789 2.3535 2.3400 1.7231
F 21 1.9247 2.0250 1.3112 1.4924 1.6972 2.2209
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
C 9 1.8812 2.2044 0.0000
O 10 1.6839 1.6890 0.7695 0.0000
C 11 2.1084 2.5450 0.4216 1.1911 0.0000
C 12 1.2760 1.8283 0.7274 1.0623 0.8434 0.0000
C 13 1.4643 1.8183 0.4177 0.6691 0.7288 0.4218
N 14 1.5601 0.9598 1.8776 1.1482 2.2895 1.8420
C 15 1.9817 2.5517 0.7281 1.4482 0.4218 0.7288
C 16 0.7675 0.4445 2.4402 2.0246 2.7376 1.9509
Cl 17 2.2058 2.3502 0.5101 0.6811 0.8036 1.1985
C 18 0.4423 0.7670 2.2995 2.0204 2.5443 1.7165
C 19 1.5874 2.2238 0.8409 1.3976 0.7313 0.4203
Cl 20 2.6261 3.0256 0.8259 1.5303 0.5195 1.3626
F 21 1.3440 0.8845 3.0341 2.5693 3.3406 2.5566
C 13 N 14 C 15 C 16 Cl 17 C 18
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C 13 0.0000
N 14 1.6149 0.0000
C 15 0.8407 2.4546 0.0000
C 16 2.0316 1.4032 2.6778 0.0000
Cl 17 0.8071 1.8112 1.1952 2.6556 0.0000
C 18 1.8819 1.6482 2.4240 0.4417 2.5912 0.0000
C 19 0.7290 2.2587 0.4217 2.3082 1.3509 2.0282
Cl 20 1.2120 2.6737 0.8095 3.2407 0.9461 3.0604
F 21 2.6297 1.7645 3.2831 0.6059 3.2215 0.9376
C 19 Cl 20 F 21
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C 19 0.0000
Cl 20 1.2042 0.0000
F 21 2.9100 3.8408 0.0000
ATOMIC CHARGES
N 1 -0.2531534736
C 2 0.2513267959
C 3 0.0197541257
C 4 0.0521576707
C 5 0.1915848467
C 6 0.1247860379
C 7 0.0169528676
C 8 0.0284752407
C 9 0.0679379808
O 10 -0.2726003804
C 11 0.0681793043
C 12 -0.0011061285
C 13 0.0096467686
N 14 -0.1181838423
C 15 0.0119785287
C 16 0.1399686938
Cl 17 -0.0813742764
C 18 0.0308971383
C 19 -0.0016824491
Cl 20 -0.0813649731
F 21 -0.2041804761
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
15 11 9 Car Car Car 119.375
11 9 13 Car Car Car 120.523
8 16 18 Car Car Car 119.862
16 18 7 Car Car Car 120.489
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 107.685
9 11 15 Car Car Car 119.375
11 15 19 Car Car Car 120.218
18 16 8 Car Car Car 119.862
16 8 3 Car Car Car 119.452
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
8 3 4 1 179.974
8 3 4 7 0.026
5 3 4 1 0.026
5 3 4 7 179.974
3 4 1 2 0.026
3 4 1 6 179.974
7 4 1 2 179.974
7 4 1 6 0.026
14 5 2 1 179.974
14 5 2 10 0.026
3 5 2 1 0.026
3 5 2 10 179.974
12 6 1 2 0.026
12 6 1 4 179.974
18 7 4 3 0.026
18 7 4 1 179.974
16 8 3 4 0.026
16 8 3 5 179.974
11 9 13 12 0.026
17 9 13 12 179.974
20 11 9 13 179.974
20 11 9 17 0.026
15 11 9 13 0.026
15 11 9 17 179.974
13 12 6 1 0.026
19 12 6 1 179.974
9 13 12 6 179.974
9 13 12 19 0.026
11 15 19 12 0.026
21 16 18 7 179.974
8 16 18 7 0.026
16 18 7 4 0.026
15 19 12 6 179.974
15 19 12 13 0.026
4 3 5 2 0.026
4 3 5 14 179.974
8 3 5 2 179.974
8 3 5 14 0.026
9 11 15 19 0.026
20 11 15 19 179.974
18 16 8 3 0.026
21 16 8 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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