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3-Amino-1-cyclopropylmethyl-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204134 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1cccc2)N)CC1CC1 FORMULA: C12H14N2O
MASS: 202.2524
EXACT MASS: 202.1106131
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4442 0.0000
C 3 0.4428 0.7182 0.0000
C 4 0.7160 0.7182 0.4417 0.0000
C 5 0.7167 0.4442 0.7160 0.4428 0.0000
C 6 0.6034 0.9541 0.9151 1.2934 1.3114 0.0000
C 7 0.8237 1.2403 0.9816 1.4121 1.5332 0.3692
O 8 0.8766 0.5375 1.2407 1.2407 0.8766 1.1548
C 9 1.3261 1.7483 1.4184 1.8597 2.0263 0.8461
C 10 1.0983 1.5426 1.0440 1.4775 1.7263 0.8476
N 11 1.1792 0.8326 1.1609 0.7914 0.4691 1.7629
C 12 1.1343 1.1545 0.7654 0.4423 0.8085 1.6769
C 13 0.8085 1.1545 0.4423 0.7654 1.1343 1.0682
C 14 1.3212 1.4667 0.8847 0.7666 1.1954 1.7655
C 15 1.1954 1.4667 0.7666 0.8847 1.3212 1.5104
C 7 O 8 C 9 C 10 N 11 C 12
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C 7 0.0000
O 8 1.5099 0.0000
C 9 0.5083 2.0010 0.0000
C 10 0.5050 1.9127 0.5051 0.0000
N 11 2.0001 1.0756 2.4950 2.1896 0.0000
C 12 1.7331 1.6639 2.1281 1.6854 0.9789 0.0000
C 13 0.9709 1.6639 1.2792 0.8090 1.5495 0.8833
C 14 1.7275 1.9997 2.0383 1.5513 1.4187 0.4423
C 15 1.3977 1.9997 1.6456 1.1460 1.6535 0.7654
C 13 C 14 C 15
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C 13 0.0000
C 14 0.7654 0.0000
C 15 0.4423 0.4417 0.0000
ATOMIC CHARGES
N 1 -0.2574481738
C 2 0.2510565702
C 3 0.0516743885
C 4 0.0175115640
C 5 0.1915050888
C 6 0.0981760175
C 7 0.0202305934
O 8 -0.2726094680
C 9 0.0017688041
C 10 0.0017688041
N 11 -0.1181849459
C 12 -0.0011643714
C 13 0.0146378762
C 14 -0.0001831433
C 15 0.0012603954
BOND ANGLES
5 4 3 C3 Car Car 108.091
4 3 1 Car Car Nam 108.091
10 9 7 C3 C3 C3 59.777
9 7 6 C3 C3 C3 148.875
14 15 13 Car Car Car 119.944
15 13 3 Car Car Car 120.112
3 4 5 Car Car C3 108.091
4 5 2 Car C3 C2 108.136
7 9 10 C3 C3 C3 59.777
9 10 7 C3 C3 C3 60.427
13 15 14 Car Car Car 119.944
15 14 12 Car Car Car 119.944
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
8 2 1 3 179.974
8 2 1 6 0.026
4 3 1 2 0.026
4 3 1 6 179.974
13 3 1 2 179.974
13 3 1 6 0.026
12 4 3 1 179.974
12 4 3 13 0.026
5 4 3 1 0.026
5 4 3 13 179.974
11 5 2 1 179.974
11 5 2 8 0.026
4 5 2 1 0.026
4 5 2 8 179.974
7 6 1 2 179.974
7 6 1 3 0.026
9 7 6 1 179.974
10 7 6 1 0.026
10 9 7 6 179.974
10 9 7 10 0.026
9 10 7 6 179.974
9 10 7 9 0.026
14 12 4 3 0.026
14 12 4 5 179.974
15 13 3 1 179.974
15 13 3 4 0.026
15 14 12 4 0.026
14 15 13 3 0.026
3 4 5 2 0.026
3 4 5 11 179.974
12 4 5 2 179.974
12 4 5 11 0.026
7 9 10 7 0.026
13 15 14 12 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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