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3-Amino-1-(3-chloro-benzyl)-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204149 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1cc(Cl)ccc1 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 0.4418 0.0000
C 3 0.7159 0.7141 0.0000
C 4 0.4427 0.7141 0.4417 0.0000
C 5 0.7167 0.4417 0.4427 0.7159 0.0000
C 6 0.5003 0.8918 1.1645 0.7732 1.2168 0.0000
C 7 0.8089 1.1523 0.7691 0.4445 1.1373 0.9187
C 8 1.1373 1.1544 0.4460 0.7675 0.8126 1.5397
O 9 0.9571 0.6292 1.3268 1.3268 0.9571 1.2228
C 10 0.7045 0.9681 1.4191 1.0787 1.3696 0.3611
N 11 1.2181 0.8813 0.7975 1.1808 0.5034 1.7172
C 12 1.3250 1.4667 0.7709 0.8885 1.1996 1.6202
C 13 1.1084 1.3872 1.8140 1.4408 1.7887 0.6690
C 14 1.1954 1.4626 0.8848 0.7667 1.3212 1.3625
C 15 1.4284 1.6211 2.1443 1.8061 2.0514 1.0528
F 16 1.9227 2.0238 1.3101 1.4902 1.6967 2.2209
Cl 17 1.8643 2.0761 2.5786 2.2195 2.5041 1.4498
C 18 1.1758 1.1638 1.8286 1.6171 1.6015 1.0630
C 19 0.7547 0.8061 1.4265 1.1949 1.2470 0.6842
C 20 1.4541 1.5302 2.1495 1.8780 1.9719 1.2029
C 7 C 8 O 9 C 10 N 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
O 9 1.7495 1.7524 0.0000
C 10 1.2760 1.8282 1.0964 0.0000
N 11 1.5636 0.9616 1.1934 1.8460 0.0000
C 12 0.7711 0.4424 2.0909 1.9534 1.4032 0.0000
C 13 1.5542 2.2051 1.4455 0.4200 2.2660 2.2835
C 14 0.4445 0.7633 2.0867 1.7183 1.6482 0.4417
C 15 1.9613 2.5575 1.5132 0.7295 2.4969 2.6719
F 16 1.3441 0.8845 2.6334 2.5566 1.7652 0.6035
Cl 17 2.3266 2.9808 1.9518 1.1598 2.9528 3.0641
C 18 1.9212 2.2731 0.8470 0.7298 1.9687 2.5001
C 19 1.5029 1.8675 0.7184 0.4194 1.6658 2.0797
C 20 2.1161 2.5859 1.2668 0.8420 2.3669 2.7657
C 13 C 14 C 15 F 16 Cl 17 C 18
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C 13 0.0000
C 14 1.9966 0.0000
C 15 0.4230 2.4054 0.0000
F 16 2.8813 0.9341 3.2735 0.0000
Cl 17 0.7814 2.7655 0.4562 3.6604 0.0000
C 18 0.8420 2.3458 0.7274 3.0951 1.1302 0.0000
C 19 0.7274 1.9241 0.8409 2.6767 1.2957 0.4230
C 20 0.7297 2.5566 0.4194 3.3682 0.7368 0.4200
C 19 C 20
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C 19 0.0000
C 20 0.7294 0.0000
ATOMIC CHARGES
N 1 -0.2531534764
C 2 0.2513267959
C 3 0.0197541257
C 4 0.0521576707
C 5 0.1915848467
C 6 0.1247853713
C 7 0.0169528676
C 8 0.0284752407
O 9 -0.2726003804
C 10 -0.0011594273
N 11 -0.1181838423
C 12 0.1399686938
C 13 0.0087934312
C 14 0.0308971383
C 15 0.0574116738
F 16 -0.2041804761
Cl 17 -0.0822539817
C 18 0.0005966613
C 19 -0.0025482209
C 20 0.0113752883
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
8 12 14 Car Car Car 119.393
12 14 7 Car Car Car 120.958
15 20 18 Car Car Car 120.123
20 18 19 Car Car Car 119.826
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 107.693
14 12 8 Car Car Car 119.393
12 8 3 Car Car Car 120.388
18 20 15 Car Car Car 120.123
20 15 13 Car Car Car 120.052
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
9 2 1 4 179.974
9 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
11 5 2 1 179.974
11 5 2 9 0.026
3 5 2 1 0.026
3 5 2 9 179.974
10 6 1 2 0.026
10 6 1 4 179.974
14 7 4 3 0.026
14 7 4 1 179.974
12 8 3 4 0.026
12 8 3 5 179.974
13 10 6 1 179.974
19 10 6 1 0.026
16 12 14 7 179.974
8 12 14 7 0.026
15 13 10 6 179.974
15 13 10 19 0.026
12 14 7 4 0.026
17 15 13 10 179.974
20 15 13 10 0.026
20 18 19 10 0.026
18 19 10 6 179.974
18 19 10 13 0.026
15 20 18 19 0.026
4 3 5 2 0.026
4 3 5 11 179.974
8 3 5 2 179.974
8 3 5 11 0.026
14 12 8 3 0.026
16 12 8 3 179.974
18 20 15 13 0.026
18 20 15 17 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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