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3-Amino-1-cyclopropylmethyl-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204144 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)CC1CC1 FORMULA: C12H13FN2O
MASS: 220.2428
EXACT MASS: 220.1011913
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 0.7159 0.7181 0.0000
C 4 0.4427 0.7181 0.4417 0.0000
C 5 0.7167 0.4442 0.4427 0.7159 0.0000
C 6 0.6034 0.9540 1.2934 0.9151 1.3114 0.0000
C 7 0.8085 1.1545 0.7654 0.4424 1.1343 1.0682
C 8 0.8237 1.2402 1.4121 0.9816 1.5332 0.3691
C 9 1.1343 1.1545 0.4424 0.7654 0.8085 1.6769
O 10 0.8804 0.5417 1.2448 1.2447 0.8804 1.1572
C 11 1.3262 1.7483 1.8597 1.4185 2.0264 0.8462
C 12 1.0983 1.5425 1.4776 1.0441 1.7263 0.8476
N 13 1.1792 0.8327 0.7913 1.1609 0.4691 1.7629
C 14 1.3212 1.4667 0.7667 0.8848 1.1954 1.7655
C 15 1.1954 1.4667 0.8848 0.7667 1.3212 1.5104
F 16 1.9044 2.0232 1.3070 1.4688 1.7024 2.3400
C 7 C 8 C 9 O 10 C 11 C 12
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C 7 0.0000
C 8 0.9710 0.0000
C 9 0.8833 1.7332 0.0000
O 10 1.6679 1.5124 1.6679 0.0000
C 11 1.2792 0.5084 2.1282 2.0034 0.0000
C 12 0.8092 0.5050 1.6855 1.9158 0.5050 0.0000
N 13 1.5495 2.0000 0.9789 1.0784 2.4951 2.1897
C 14 0.7654 1.7275 0.4423 2.0039 2.0384 1.5514
C 15 0.4423 1.3978 0.7654 2.0039 1.6457 1.1462
F 16 1.3029 2.2737 0.8941 2.5512 2.5330 2.0309
N 13 C 14 C 15 F 16
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N 13 0.0000
C 14 1.4187 0.0000
C 15 1.6535 0.4417 0.0000
F 16 1.8221 0.5840 0.8889 0.0000
ATOMIC CHARGES
N 1 -0.2574463609
C 2 0.2510575470
C 3 0.0197433911
C 4 0.0518166179
C 5 0.1915755589
C 6 0.0981760259
C 7 0.0169421213
C 8 0.0202305934
C 9 0.0284751074
O 10 -0.2726094638
C 11 0.0017688041
C 12 0.0017688041
N 13 -0.1181839682
C 14 0.1399686927
C 15 0.0308970050
F 16 -0.2041804761
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
12 11 8 C3 C3 C3 59.774
11 8 6 C3 C3 C3 148.890
14 15 7 Car Car Car 119.944
15 7 4 Car Car Car 120.118
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 108.125
8 11 12 C3 C3 C3 59.774
11 12 8 C3 C3 C3 60.447
7 15 14 Car Car Car 119.944
15 14 9 Car Car Car 119.944
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
10 2 1 4 179.974
10 2 1 6 0.026
9 3 4 1 179.974
9 3 4 7 0.026
5 3 4 1 0.026
5 3 4 7 179.974
3 4 1 2 0.026
3 4 1 6 179.974
7 4 1 2 179.974
7 4 1 6 0.026
13 5 2 1 179.974
13 5 2 10 0.026
3 5 2 1 0.026
3 5 2 10 179.974
8 6 1 2 179.974
8 6 1 4 0.026
15 7 4 3 0.026
15 7 4 1 179.974
11 8 6 1 179.974
12 8 6 1 0.026
14 9 3 4 0.026
14 9 3 5 179.974
12 11 8 6 179.974
12 11 8 12 0.026
11 12 8 6 179.974
11 12 8 11 0.026
16 14 9 3 179.974
15 14 9 3 0.026
14 15 7 4 0.026
4 3 5 2 0.026
4 3 5 13 179.974
9 3 5 2 179.974
9 3 5 13 0.026
8 11 12 8 0.026
7 15 14 9 0.026
7 15 14 16 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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