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3-Amino-1-cyclopentyl-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204146 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C1(=O)N(c2c(C1N)cc(cc2)F)C1CCCC1 FORMULA: C13H15FN2O
MASS: 234.2694
EXACT MASS: 234.1168413
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 0.4417 0.0000
C 3 0.7142 0.4428 0.0000
C 4 0.7142 0.7160 0.4417 0.0000
C 5 0.4418 0.7167 0.7160 0.4428 0.0000
C 6 1.1561 0.8131 0.4481 0.7711 1.1403 0.0000
O 7 0.5625 0.8956 1.2612 1.2612 0.8956 1.6891
C 8 1.1545 1.1373 0.7675 0.4460 0.8127 0.8875
C 9 0.7891 0.4414 0.7867 1.1433 1.1453 0.9989
N 10 0.8327 1.1789 1.1590 0.7886 0.4682 1.5529
C 11 1.4667 1.3250 0.8884 0.7708 1.1996 0.7690
C 12 1.4667 1.1996 0.7708 0.8884 1.3250 0.4445
F 13 2.0401 1.9091 1.4702 1.3309 1.7354 1.2819
C 14 1.1916 0.7877 0.9807 1.4037 1.5023 1.0049
C 15 0.9334 0.7792 1.1985 1.4864 1.3644 1.4564
C 16 1.3359 1.1041 1.4711 1.8190 1.7540 1.6307
C 17 1.4596 1.1173 1.3827 1.7889 1.8272 1.4260
O 7 C 8 C 9 N 10 C 11 C 12
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O 7 0.0000
C 8 1.6880 0.0000
C 9 1.0391 1.5418 0.0000
N 10 1.0921 0.9789 1.5962 0.0000
C 11 2.0246 0.4423 1.6600 1.4187 0.0000
C 12 2.0246 0.7654 1.4378 1.6535 0.4417 0.0000
F 13 2.5921 0.9250 2.2305 1.8672 0.5850 0.8558
C 14 1.4563 1.7414 0.4223 1.9665 1.7563 1.4409
C 15 0.9067 1.9159 0.4601 1.7605 2.0861 1.8917
C 16 1.3174 2.2261 0.6852 2.1680 2.3347 2.0752
C 17 1.5866 2.1491 0.6821 2.2772 2.1783 1.8592
F 13 C 14 C 15 C 16 C 17
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F 13 0.0000
C 14 2.2868 0.0000
C 15 2.6647 0.7180 0.0000
C 16 2.8959 0.6843 0.4208 0.0000
C 17 2.7077 0.4222 0.7003 0.4202 0.0000
ATOMIC CHARGES
C 1 0.2510086535
N 2 -0.2590900787
C 3 0.0517546694
C 4 0.0197425747
C 5 0.1915748526
C 6 0.0169413045
O 7 -0.2726101510
C 8 0.0284751041
C 9 0.0798095003
N 10 -0.1181839713
C 11 0.1399686927
C 12 0.0308970017
F 13 -0.2041804761
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 107.689
11 12 6 Car Car Car 120.413
12 6 3 Car Car Car 119.445
17 16 15 C3 C3 C3 112.751
16 15 9 C3 C3 C3 102.030
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 108.648
6 12 11 Car Car Car 120.413
12 11 8 Car Car Car 119.944
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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