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3-Amino-1-isobutyl-5-nitro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204163 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2CC(C)C)N)[N+](=O)[O-] FORMULA: C12H15N3O3
MASS: 249.2658
EXACT MASS: 249.1113414
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.4428 0.0000
C 3 0.7671 0.4429 0.0000
C 4 0.8856 0.7670 0.4429 0.0000
C 5 0.7670 0.8856 0.7671 0.4428 0.0000
C 6 0.4428 0.7670 0.8857 0.7670 0.4428 0.0000
N 7 1.3221 1.1961 0.8091 0.4429 0.7166 1.1355
C 8 1.4653 1.4653 1.1534 0.7166 0.7166 1.1534
C 9 1.1961 1.3221 1.1355 0.7166 0.4429 0.8091
N 10 1.4179 1.6538 1.5510 1.1622 0.7911 0.9776
C 11 1.7445 1.5097 1.0691 0.8781 1.2390 1.6344
C 12 2.0576 1.8507 1.4135 1.1748 1.4795 1.9015
C 13 2.5130 2.2589 1.8161 1.6450 1.9795 2.3922
C 14 2.2189 2.1054 1.6990 1.3535 1.5240 1.9668
O 15 1.9766 1.9766 1.6416 1.2175 1.2175 1.6415
N 16 0.5365 0.8693 1.2733 1.4209 1.2454 0.8279
O 17 0.7170 0.6546 0.4324 0.1761 0.3416 0.5985
O 18 1.5558 1.5280 1.9375 2.2933 2.3119 1.9813
N 7 C 8 C 9 N 10 C 11 C 12
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N 7 0.0000
C 8 0.4429 0.0000
C 9 0.7166 0.4429 0.0000
N 10 1.1809 0.8345 0.4705 0.0000
C 11 0.5351 0.8667 1.2341 1.6832 0.0000
C 12 0.7662 0.9517 1.3769 1.7844 0.3534 0.0000
C 13 1.2629 1.4563 1.8859 2.2846 0.7690 0.5100
C 14 0.9120 0.8394 1.2751 1.5852 0.7762 0.5101
O 15 0.8547 0.5157 0.8547 1.0630 1.0495 0.9462
N 16 1.8539 1.9610 1.6371 1.7502 2.2802 2.5939
O 17 0.6051 0.8117 0.7104 1.1187 1.0541 1.3490
O 18 2.7237 2.9730 2.7490 2.9543 2.9894 3.3407
C 13 C 14 O 15 N 16 O 17 O 18
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C 13 0.0000
C 14 0.8253 0.0000
O 15 1.3688 0.5659 0.0000
N 16 3.0481 2.7417 2.4616 0.0000
O 17 1.8211 1.5074 1.3251 1.2501 0.0000
O 18 3.6946 3.6307 3.4884 1.2504 2.1655 0.0000
ATOMIC CHARGES
C 1 0.2898812719
C 2 0.0765272087
C 3 0.0209428502
C 4 0.0520747679
C 5 0.0236128948
C 6 0.0741101031
N 7 -0.2574430043
C 8 0.2510593555
C 9 0.1917034400
N 10 -0.1181821580
C 11 0.0981760416
C 12 0.0202305934
C 13 0.0017688041
C 14 0.0017688041
O 15 -0.2726094560
N 16 0.0809049928
O 17 0.0414809301
O 18 -0.5760074400
BOND ANGLES
7 4 5 Nam Car Car 108.005
4 5 6 Car Car Car 119.998
5 4 7 Car Car Nam 108.005
4 7 8 Car Nam C2 107.992
4 7 11 Car Nam C3 127.490
11 7 8 C3 Nam C2 124.518
7 8 9 Nam C2 C3 108.004
7 8 15 Nam C2 O2 125.998
15 8 9 O2 C2 C3 125.998
8 9 5 C2 C3 Car 107.992
8 9 10 C2 C3 N3 132.004
10 9 5 N3 C3 Car 120.003
9 5 6 C3 Car Car 131.996
5 9 10 Car C3 N3 120.003
8 7 11 C2 Nam C3 124.518
7 11 12 Nam C3 C3 117.683
2 1 16 Car Car Ntr 124.896
1 16 17 Car Ntr O2 4.897
1 16 18 Car Ntr O- 115.105
9 8 15 C3 C2 O2 125.998
16 1 2 Ntr Car Car 124.896
1 2 3 Car Car Car 120.010
18 16 17 O- Ntr O2 120.002
17 16 18 O2 Ntr O- 120.002
TORSION ANGLES
7 4 5 6 179.974
7 4 5 9 0.026
3 4 5 6 0.026
3 4 5 9 179.974
4 5 6 1 0.026
9 5 6 1 179.974
5 6 1 16 179.974
5 6 1 2 0.026
5 4 7 8 0.026
5 4 7 11 179.974
3 4 7 8 179.974
3 4 7 11 0.026
4 7 8 9 0.026
4 7 8 15 179.974
11 7 8 9 179.974
11 7 8 15 0.026
7 8 9 5 0.026
7 8 9 10 179.974
15 8 9 5 179.974
15 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
4 7 11 12 179.974
8 7 11 12 0.026
7 11 12 13 179.974
7 11 12 14 0.026
6 1 16 17 0.026
6 1 16 18 179.974
2 1 16 17 179.974
2 1 16 18 0.026
6 1 2 3 0.026
16 1 2 3 179.974
1 2 3 4 0.026
2 3 4 5 0.026
2 3 4 7 179.974
CHIRAL ATOMS
N 7 is chiral: counterclockwise
C 9 is chiral: counterclockwise
C 12 is chiral: counterclockwise
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