|
3-Amino-1-benzyl-5-fluoro-1,3-dihydro-indol-2-one 1HCl salt |
|
|
|
ID: B204147 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1ccccc1 FORMULA: C15H13FN2O
MASS: 256.2749
EXACT MASS: 256.1011913
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 0.4417 0.0000
C 3 0.7158 0.7141 0.0000
C 4 0.4427 0.7141 0.4416 0.0000
C 5 0.7166 0.4417 0.4427 0.7158 0.0000
C 6 0.4428 0.7885 1.1453 0.7896 1.1458 0.0000
C 7 0.8085 1.1507 0.7654 0.4425 1.1343 1.0004
C 8 1.1343 1.1507 0.4425 0.7654 0.8085 1.5419
O 9 0.8918 0.5584 1.2570 1.2570 0.8918 1.0337
N 10 1.2180 0.8813 0.7975 1.1807 0.5034 1.6394
C 11 1.3212 1.4626 0.7667 0.8848 1.1954 1.6600
C 12 1.1954 1.4626 0.8848 0.7667 1.3212 1.4379
C 13 0.7444 0.8988 1.4507 1.1651 1.3290 0.4302
F 14 1.9789 2.0940 1.3817 1.5428 1.7753 2.3127
C 15 1.1277 1.3204 1.8433 1.5157 1.7485 0.7276
C 16 0.8637 0.7935 1.4741 1.3046 1.2290 0.7498
C 17 1.2814 1.1735 1.8745 1.7221 1.5911 1.1279
C 18 1.4731 1.5790 2.1773 1.8877 2.0201 1.1142
C 19 1.5376 1.5222 2.1935 1.9774 1.9563 1.2731
C 7 C 8 O 9 N 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 0.8834 0.0000
O 9 1.6800 1.6800 0.0000
N 10 1.5601 0.9578 1.1454 0.0000
C 11 0.7654 0.4424 2.0163 1.3994 0.0000
C 12 0.4424 0.7654 2.0163 1.6482 0.4416 0.0000
C 13 1.4252 1.8776 0.8832 1.7771 2.0494 1.8583
F 14 1.3700 0.9668 2.6379 1.8537 0.6581 0.9509
C 15 1.7019 2.2578 1.2517 2.1986 2.3870 2.1442
C 16 1.6525 1.9165 0.5341 1.5990 2.1686 2.0572
C 17 2.0662 2.3164 0.7595 1.9021 2.5827 2.4742
C 18 2.1064 2.6063 1.3639 2.4284 2.7690 2.5475
C 19 2.2669 2.6349 1.1695 2.3017 2.8587 2.6964
C 13 F 14 C 15 C 16 C 17 C 18
------------------------------------------------------------------
C 13 0.0000
F 14 2.7069 0.0000
C 15 0.4216 3.0379 0.0000
C 16 0.4218 2.8218 0.7281 0.0000
C 17 0.7274 3.2338 0.8381 0.4177 0.0000
C 18 0.7288 3.4244 0.4177 0.8407 0.7281 0.0000
C 19 0.8434 3.5163 0.7274 0.7288 0.4216 0.4218
C 19
-----------
C 19 0.0000
ATOMIC CHARGES
N 1 -0.2531538270
C 2 0.2513267946
C 3 0.0197541257
C 4 0.0521576691
C 5 0.1915848467
C 6 0.1247588993
C 7 0.0169528676
C 8 0.0284752407
O 9 -0.2726003804
N 10 -0.1181838423
C 11 0.1399686938
C 12 0.0308971383
C 13 -0.0019981515
F 14 -0.2041804761
C 15 -0.0026016076
C 16 -0.0026016076
C 17 -0.0002688548
C 18 -0.0002688548
C 19 -0.0000186735
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
8 11 12 Car Car Car 119.955
11 12 7 Car Car Car 119.955
18 19 17 Car Car Car 119.375
19 17 16 Car Car Car 120.523
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 107.693
12 11 8 Car Car Car 119.955
11 8 3 Car Car Car 120.096
17 19 18 Car Car Car 119.375
19 18 15 Car Car Car 120.101
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
9 2 1 4 179.974
9 2 1 6 0.026
8 3 4 1 179.974
8 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
10 5 2 1 179.974
10 5 2 9 0.026
3 5 2 1 0.026
3 5 2 9 179.974
13 6 1 2 0.026
13 6 1 4 179.974
12 7 4 3 0.026
12 7 4 1 179.974
11 8 3 4 0.026
11 8 3 5 179.974
14 11 12 7 179.974
8 11 12 7 0.026
11 12 7 4 0.026
15 13 6 1 179.974
16 13 6 1 0.026
18 15 13 6 179.974
18 15 13 16 0.026
17 16 13 6 179.974
17 16 13 15 0.026
19 17 16 13 0.026
19 18 15 13 0.026
18 19 17 16 0.026
4 3 5 2 0.026
4 3 5 10 179.974
8 3 5 2 179.974
8 3 5 10 0.026
12 11 8 3 0.026
14 11 8 3 179.974
17 19 18 15 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
|