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3-Amino-5-bromo-1-cyclopentyl-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204156 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(=O)N(c2c(C1N)cc(cc2)Br)C1CCCC1 FORMULA: C13H15BrN2O
MASS: 295.1750
EXACT MASS: 294.0367751
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 0.4442 0.0000
C 3 0.7182 0.4428 0.0000
C 4 0.7182 0.7159 0.4416 0.0000
C 5 0.4442 0.7166 0.7159 0.4428 0.0000
C 6 1.1561 0.8089 0.4445 0.7689 1.1372 0.0000
O 7 0.5583 0.8956 1.2612 1.2612 0.8956 1.6850
C 8 1.1545 1.1343 0.7654 0.4424 0.8085 0.8875
C 9 0.7892 0.4428 0.7897 1.1453 1.1458 0.9990
N 10 0.8327 1.1792 1.1609 0.7915 0.4692 1.5529
C 11 1.4667 1.3212 0.8847 0.7666 1.1954 0.7689
C 12 1.4667 1.1954 0.7666 0.8847 1.3212 0.4445
Br 13 2.0401 1.9053 1.4665 1.3268 1.7312 1.2819
C 14 1.1917 0.7874 0.9823 1.4047 1.5021 1.0049
C 15 0.9320 0.7792 1.1985 1.4863 1.3643 1.4524
C 16 1.3349 1.1041 1.4711 1.8189 1.7539 1.6272
C 17 1.4598 1.1173 1.3827 1.7888 1.8271 1.4231
O 7 C 8 C 9 N 10 C 11 C 12
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O 7 0.0000
C 8 1.6840 0.0000
C 9 1.0364 1.5419 0.0000
N 10 1.0893 0.9789 1.5963 0.0000
C 11 2.0204 0.4424 1.6600 1.4187 0.0000
C 12 2.0204 0.7654 1.4379 1.6535 0.4416 0.0000
Br 13 2.5880 0.9250 2.2305 1.8672 0.5850 0.8558
C 14 1.4538 1.7415 0.4223 1.9666 1.7563 1.4410
C 15 0.9067 1.9128 0.4560 1.7594 2.0824 1.8878
C 16 1.3174 2.2235 0.6824 2.1671 2.3315 2.0716
C 17 1.5866 2.1471 0.6816 2.2770 2.1755 1.8561
Br 13 C 14 C 15 C 16 C 17
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Br 13 0.0000
C 14 2.2868 0.0000
C 15 2.6611 0.7142 0.0000
C 16 2.8925 0.6802 0.4208 0.0000
C 17 2.7047 0.4194 0.7003 0.4202 0.0000
ATOMIC CHARGES
C 1 0.2510078874
N 2 -0.2590915006
C 3 0.0516432722
C 4 0.0180001796
C 5 0.1915196596
C 6 0.0151421970
O 7 -0.2726101543
C 8 0.0055317985
C 9 0.0798094937
N 10 -0.1181847381
C 11 0.0343909306
C 12 0.0079559299
Br 13 -0.0490072790
C 14 0.0201792625
C 15 0.0201792625
C 16 0.0017668993
C 17 0.0017668993
BOND ANGLES
3 4 5 Car Car C3 108.091
4 5 1 Car C3 C2 108.136
11 12 6 Car Car Car 120.413
12 6 3 Car Car Car 119.173
17 16 15 C3 C3 C3 112.751
16 15 9 C3 C3 C3 102.128
5 4 3 C3 Car Car 108.091
4 3 2 Car Car Nam 108.091
15 16 17 C3 C3 C3 112.751
16 17 14 C3 C3 C3 108.227
6 12 11 Car Car Car 120.413
12 11 8 Car Car Car 119.955
TORSION ANGLES
3 2 1 5 0.026
3 2 1 7 179.974
9 2 1 5 179.974
9 2 1 7 0.026
6 3 2 1 179.974
6 3 2 9 0.026
4 3 2 1 0.026
4 3 2 9 179.974
8 4 5 1 179.974
8 4 5 10 0.026
3 4 5 1 0.026
3 4 5 10 179.974
4 5 1 2 0.026
4 5 1 7 179.974
10 5 1 2 179.974
10 5 1 7 0.026
12 6 3 2 179.974
12 6 3 4 0.026
11 8 4 5 179.974
11 8 4 3 0.026
14 9 2 1 179.974
14 9 2 3 0.026
15 9 2 1 0.026
15 9 2 3 179.974
13 11 8 4 179.974
12 11 8 4 0.026
11 12 6 3 0.026
17 14 9 2 179.974
17 14 9 15 0.026
16 15 9 2 179.974
16 15 9 14 0.026
17 16 15 9 0.026
16 17 14 9 0.026
5 4 3 2 0.026
5 4 3 6 179.974
8 4 3 2 179.974
8 4 3 6 0.026
15 16 17 14 0.026
6 12 11 8 0.026
6 12 11 13 179.974
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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