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1-Cyclopropyl-methyl-3-Amino-5-nitro-1,3-dihydro-indol-2-one1HCl salt |
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ID: B204164 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc2c(c1)C(C(=O)N2CC1CC1)N)[N+](=O)[O-] FORMULA: C12H13N3O3
MASS: 247.2499
EXACT MASS: 247.0956913
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 1.1960 1.3220 1.1355 0.7165 0.4429 0.8091
N 10 1.4179 1.6538 1.5510 1.1622 0.7911 0.9776
C 11 1.7660 1.5102 1.0675 0.9146 1.2940 1.6779
C 12 1.7294 1.3990 0.9714 0.9819 1.4134 1.7353
C 13 1.5501 1.1438 0.8060 1.0421 1.4766 1.6849
C 14 2.0386 1.6451 1.2776 1.4169 1.8593 2.1286
O 15 2.0022 2.0022 1.6663 1.2428 1.2428 1.6663
N 16 0.5853 0.8905 1.3053 1.4710 1.3090 0.8960
O 17 1.0138 1.4130 1.7809 1.8377 1.5519 1.1108
O 18 1.0139 1.1019 1.5425 1.8324 1.7808 1.4165
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 0.7165 0.4428 0.0000
N 10 1.1809 0.8345 0.4706 0.0000
C 11 0.6035 0.9541 1.3115 1.7650 0.0000
C 12 0.8241 1.2397 1.5335 2.0020 0.3680 0.0000
C 13 1.0978 1.5406 1.7251 2.1895 0.8475 0.5070
C 14 1.3250 1.7463 2.0250 2.4954 0.8443 0.5070
O 15 0.8781 0.5414 0.8781 1.0795 1.1564 1.5107
N 16 1.9067 2.0235 1.7049 1.8227 2.3417 2.2765
O 17 2.2393 2.2489 1.8566 1.8234 2.7481 2.7398
O 18 2.2743 2.4713 2.2070 2.3788 2.6091 2.4654
C 13 C 14 O 15 N 16 O 17 O 18
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C 13 0.0000
C 14 0.5069 0.0000
O 15 1.9139 2.0007 0.0000
N 16 2.0301 2.5340 2.5512 0.0000
O 17 2.5532 3.0483 2.7347 0.5853 0.0000
O 18 2.1143 2.6161 3.0111 0.5853 1.0138 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 -0.5760074400
O 18 0.0414809301
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 121.107
11 7 8 C3 Nam C2 130.901
7 8 9 Nam C2 C3 107.997
7 8 15 Nam C2 O2 125.998
15 8 9 O2 C2 C3 126.005
8 9 5 C2 C3 Car 108.012
8 9 10 C2 C3 N3 131.999
10 9 5 N3 C3 Car 119.988
9 5 6 C3 Car Car 132.008
5 9 10 Car C3 N3 119.988
8 7 11 C2 Nam C3 130.901
7 11 12 Nam C3 C3 113.825
2 1 16 Car Car Ntr 119.372
1 16 17 Car Ntr O- 119.999
1 16 18 Car Ntr O2 120.010
9 8 15 C3 C2 O2 126.005
16 1 2 Ntr Car Car 119.372
1 2 3 Car Car Car 120.010
18 16 17 O2 Ntr O- 119.991
17 16 18 O- Ntr O2 119.991
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 0.026
8 7 11 12 179.974
7 11 12 13 0.026
7 11 12 14 179.974
11 12 13 14 179.974
14 12 13 14 0.026
12 13 14 12 0.026
13 14 12 11 179.974
13 14 12 13 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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