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3-Amino-1-(4-fluoro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204142 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1cccc2)N)Cc1ccc(F)cc1 FORMULA: C15H13FN2O
MASS: 256.2749
EXACT MASS: 256.1011913
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4417 0.0000
C 3 0.4427 0.7141 0.0000
C 4 0.7158 0.7141 0.4416 0.0000
C 5 0.7166 0.4417 0.7158 0.4427 0.0000
C 6 0.4993 0.8773 0.7942 1.1769 1.2139 0.0000
O 7 0.8956 0.5625 1.2611 1.2611 0.8956 1.1450
N 8 1.2180 0.8813 1.1807 0.7975 0.5034 1.7125
C 9 0.7234 0.9693 1.1066 1.4391 1.3772 0.3612
C 10 1.4531 1.4923 1.8855 2.1345 1.9328 1.2037
C 11 1.1372 1.1522 0.7690 0.4445 0.8089 1.5601
F 12 1.9766 1.9716 2.4130 2.6416 2.4046 1.7355
C 13 0.8085 1.1507 0.4425 0.7654 1.1343 0.9561
C 14 1.1353 1.3867 1.4874 1.8471 1.7988 0.6955
C 15 0.7452 0.7754 1.1870 1.4069 1.2169 0.6628
C 16 1.1582 1.1132 1.6009 1.7918 1.5467 1.0445
C 17 1.4412 1.6009 1.8353 2.1553 2.0370 1.0666
C 18 1.3212 1.4626 0.8848 0.7667 1.1954 1.6455
C 19 1.1954 1.4626 0.7667 0.8848 1.3212 1.3976
O 7 N 8 C 9 C 10 C 11 F 12
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O 7 0.0000
N 8 1.1481 0.0000
C 9 1.0449 1.8492 0.0000
C 10 1.2046 2.3103 0.8434 0.0000
C 11 1.6850 0.9561 1.8525 2.5745 0.0000
F 12 1.5951 2.7386 1.3744 0.5336 3.0848 0.0000
C 13 1.6840 1.5601 1.3142 2.1478 0.8875 2.6814
C 14 1.3875 2.2678 0.4216 0.7274 2.2483 1.1968
C 15 0.6594 1.6304 0.4218 0.7288 1.8484 1.2380
C 16 0.7832 1.8999 0.7273 0.4217 2.2361 0.8585
C 17 1.4512 2.4691 0.7287 0.4219 2.5769 0.7994
C 18 2.0204 1.3994 1.9809 2.7702 0.4445 3.2968
C 19 2.0204 1.6482 1.7543 2.5832 0.7689 3.1167
C 13 C 14 C 15 C 16 C 17 C 18
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C 13 0.0000
C 14 1.6249 0.0000
C 15 1.5056 0.7281 0.0000
C 16 1.9222 0.8380 0.4176 0.0000
C 17 2.0176 0.4176 0.8407 0.7281 0.0000
C 18 0.7654 2.3386 2.0656 2.4746 2.7071 0.0000
C 19 0.4424 2.0663 1.9226 2.3401 2.4600 0.4416
C 19
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C 19 0.0000
ATOMIC CHARGES
N 1 -0.2531556325
C 2 0.2513258179
C 3 0.0520154400
C 4 0.0175222987
C 5 0.1915143765
C 6 0.1247606721
O 7 -0.2726003846
N 8 -0.1181848200
C 9 -0.0018556320
C 10 0.1401252363
C 11 -0.0011642381
F 12 -0.2041720939
C 13 0.0146486224
C 14 -0.0002970575
C 15 -0.0002970575
C 16 0.0293685330
C 17 0.0293685330
C 18 -0.0001831423
C 19 0.0012605286
BOND ANGLES
5 4 3 C3 Car Car 108.095
4 3 1 Car Car Nam 108.095
17 10 16 Car Car Car 119.352
10 16 15 Car Car Car 120.539
11 18 19 Car Car Car 120.413
18 19 13 Car Car Car 119.955
3 4 5 Car Car C3 108.095
4 5 2 Car C3 C2 107.693
16 10 17 Car Car Car 119.352
10 17 14 Car Car Car 120.109
19 18 11 Car Car Car 120.413
18 11 4 Car Car Car 119.180
TORSION ANGLES
5 2 1 3 0.026
5 2 1 6 179.974
7 2 1 3 179.974
7 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
11 4 3 1 179.974
11 4 3 13 0.026
5 4 3 1 0.026
5 4 3 13 179.974
8 5 2 1 179.974
8 5 2 7 0.026
4 5 2 1 0.026
4 5 2 7 179.974
9 6 1 2 0.026
9 6 1 3 179.974
14 9 6 1 179.974
15 9 6 1 0.026
12 10 16 15 179.974
17 10 16 15 0.026
18 11 4 3 0.026
18 11 4 5 179.974
19 13 3 1 179.974
19 13 3 4 0.026
17 14 9 6 179.974
17 14 9 15 0.026
16 15 9 6 179.974
16 15 9 14 0.026
10 16 15 9 0.026
10 17 14 9 0.026
11 18 19 13 0.026
18 19 13 3 0.026
3 4 5 2 0.026
3 4 5 8 179.974
11 4 5 2 179.974
11 4 5 8 0.026
16 10 17 14 0.026
12 10 17 14 179.974
19 18 11 4 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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