|
3-Amino-1-(2-chloro-benzyl)-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
|
|
|
ID: B204170 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2c1c(cccc1)Cl)N)[N+](=O)[O-] FORMULA: C14H10ClN3O3
MASS: 303.7005
EXACT MASS: 303.0410689
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0393 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0393 1.2000 1.0393 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
N 7 1.7913 1.6205 1.0962 0.6000 0.9708 1.5384
C 8 1.9853 1.9853 1.5627 0.9708 0.9707 1.5626
C 9 1.6205 1.7912 1.5385 0.9709 0.6000 1.0962
N 10 1.8968 2.2342 2.1151 1.6001 1.0798 1.2979
O 11 2.7320 2.7318 2.2761 1.7027 1.7029 2.2764
C 12 2.2482 1.9466 1.3534 1.0673 1.5504 2.0883
C 13 2.2762 1.8387 1.2542 1.2511 1.8344 2.2744
C 14 2.8482 2.3722 1.8122 1.8509 2.4312 2.8729
C 15 3.3040 2.8778 2.2921 2.2047 2.7377 3.2438
C 16 3.2848 2.9479 2.3479 2.1059 2.5562 3.1163
C 17 2.8033 2.5385 1.9497 1.6043 1.9971 2.5749
Cl 18 1.8604 1.3455 0.8276 1.1001 1.6914 1.9965
N 19 0.8080 1.2318 1.7908 2.0079 1.7797 1.2157
O 20 0.4427 0.5560 0.7061 0.7579 0.6792 0.5215
O 21 1.7847 1.8169 2.3962 2.8401 2.8197 2.3474
N 7 C 8 C 9 N 10 O 11 C 12
------------------------------------------------------------------
N 7 0.0000
C 8 0.6000 0.0000
C 9 0.9709 0.6000 0.0000
N 10 1.6494 1.1936 0.6812 0.0000
O 11 1.2072 0.7529 1.2077 1.5505 0.0000
C 12 0.5978 1.0673 1.5505 2.2185 1.3991 0.0000
C 13 1.0374 1.6044 1.9972 2.6784 1.9990 0.6000
C 14 1.5855 2.1059 2.5563 3.2345 2.3616 1.0393
C 15 1.7979 2.2048 2.7378 3.3909 2.2625 1.2001
C 16 1.5855 1.8509 2.4312 3.0408 1.7551 1.0393
C 17 1.0374 1.2510 1.8344 2.4409 1.2245 0.6000
Cl 18 1.1978 1.7957 2.0263 2.6863 2.3510 1.0374
N 19 2.5968 2.7486 2.3119 2.4202 3.4809 3.0532
O 20 1.3488 1.5733 1.2791 1.6803 2.3254 1.8128
O 21 3.4326 3.7369 3.4053 3.6229 4.4896 3.7486
C 13 C 14 C 15 C 16 C 17 Cl 18
------------------------------------------------------------------
C 13 0.0000
C 14 0.6000 0.0000
C 15 1.0392 0.6000 0.0000
C 16 1.2000 1.0393 0.6001 0.0000
C 17 1.0392 1.2000 1.0393 0.6001 0.0000
Cl 18 0.5980 1.0375 1.5855 1.7979 1.5855 0.0000
N 19 3.0446 3.5967 4.0811 4.0876 3.6113 2.5765
O 20 1.8826 2.4689 2.8962 2.8514 2.3620 1.5278
O 21 3.5460 3.9912 4.5568 4.7163 4.3459 2.9716
N 19 O 20 O 21
---------------------------------
N 19 0.0000
O 20 1.2501 0.0000
O 21 1.2500 2.1651 0.0000
ATOMIC CHARGES
C 1 0.2898815314
C 2 0.0765375494
C 3 0.0212753144
C 4 0.0563817032
C 5 0.0239466000
C 6 0.0741204626
N 7 -0.2353337836
C 8 0.2548389802
C 9 0.1920431349
N 10 -0.1181700723
O 11 -0.2722709219
C 12 0.0686396317
C 13 0.0716221967
C 14 0.0126633190
C 15 0.0009497094
C 16 0.0013435916
C 17 0.0160865827
Cl 18 -0.0809340133
N 19 0.0809049939
O 20 0.0414809301
O 21 -0.5760074400
BOND ANGLES
5 4 7 Car Car Nam 107.997
4 7 8 Car Nam C2 107.993
4 7 12 Car Nam Car 126.005
12 7 8 Car Nam C2 126.002
7 8 9 Nam C2 C3 108.008
7 8 11 Nam C2 O2 125.942
11 8 9 O2 C2 C3 126.051
8 9 5 C2 C3 Car 107.990
8 9 10 C2 C3 N3 137.281
10 9 5 N3 C3 Car 114.729
9 5 6 C3 Car Car 131.994
5 9 10 Car C3 N3 114.729
19 1 2 Ntr Car Car 121.353
1 2 3 Car Car Car 120.011
2 1 19 Car Car Ntr 121.353
1 19 20 Car Ntr O2 1.297
1 19 21 Car Ntr O- 118.704
9 8 11 C3 C2 O2 126.051
8 7 12 C2 Nam Car 126.002
7 12 13 Nam Car Car 120.004
18 13 14 Cl Car Car 119.997
13 14 15 Car Car Car 119.995
14 13 18 Car Car Cl 119.997
7 4 5 Nam Car Car 107.997
4 5 6 Car Car Car 119.993
21 19 20 O- Ntr O2 120.001
20 19 21 O2 Ntr O- 120.001
TORSION ANGLES
3 4 7 8 179.974
3 4 7 12 0.026
5 4 7 8 0.026
5 4 7 12 179.974
4 7 8 9 0.026
4 7 8 11 179.974
12 7 8 9 179.974
12 7 8 11 0.026
7 8 9 5 0.026
7 8 9 10 179.974
11 8 9 5 179.974
11 8 9 10 0.026
8 9 5 4 0.026
8 9 5 6 179.974
10 9 5 4 179.974
10 9 5 6 0.026
19 1 2 3 179.974
6 1 2 3 0.026
1 2 3 4 0.026
2 3 4 7 179.974
2 3 4 5 0.026
2 1 19 20 179.974
2 1 19 21 0.026
6 1 19 20 0.026
6 1 19 21 179.974
4 7 12 13 0.026
4 7 12 17 179.974
8 7 12 13 179.974
8 7 12 17 0.026
7 12 13 14 179.974
7 12 13 18 0.026
17 12 13 14 0.026
17 12 13 18 179.974
12 13 14 15 0.026
18 13 14 15 179.974
13 14 15 16 0.026
14 15 16 17 0.026
15 16 17 12 0.026
16 17 12 7 179.974
16 17 12 13 0.026
7 4 5 9 0.026
7 4 5 6 179.974
3 4 5 9 179.974
3 4 5 6 0.026
9 5 6 1 179.974
4 5 6 1 0.026
5 6 1 2 0.026
5 6 1 19 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
|