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Ciprofloxacin |
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ID: B187317 CAS:86393-32-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(c2c(C(=O)C(C1)C(=O)O)cc(c(c2)N1CCNCC1)F)C1CC1 FORMULA: C17H20FN3O3
MASS: 333.3574
EXACT MASS: 333.1488697
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 1.4445 0.0000
C 3 0.8254 0.8375 0.0000
C 4 1.4487 1.4417 1.6637 0.0000
C 5 1.6667 0.8269 1.4388 0.8341 0.0000
C 6 1.4292 1.4388 0.8269 2.4906 2.1924 0.0000
C 7 0.8362 1.6673 1.4375 0.8375 1.4450 2.1933
C 8 2.1835 1.6487 1.4292 2.9842 2.4756 0.8275
C 9 0.8208 2.1953 1.4280 2.1980 2.4875 1.6502
C 10 2.1924 0.8212 1.4372 2.1926 1.4292 1.6583
C 11 2.2010 2.1933 2.4870 0.8233 1.4375 3.3139
C 12 2.4798 1.4250 1.6544 2.8667 2.1819 1.4352
N 13 2.8542 2.4720 2.1795 3.7885 3.2989 1.4250
C 14 1.5919 3.0114 2.2549 2.8091 3.2306 2.4018
C 15 1.5919 2.8082 1.9771 3.0145 3.2306 1.8468
O 16 2.4917 1.4301 2.1939 1.4342 0.8250 2.8688
N 17 4.3654 4.1299 3.7831 5.4250 4.9568 2.9750
O 18 2.8766 2.4843 2.9880 1.4280 1.6574 3.7955
F 19 3.3103 2.1843 2.4849 3.6107 2.8625 2.1919
O 20 2.4891 2.8667 2.9825 1.4250 2.1892 3.7912
C 21 3.5992 2.9785 2.8625 4.3808 3.7872 2.1851
C 22 2.9779 2.9850 2.4807 4.1444 3.7923 1.6538
C 23 3.7739 3.7829 3.2968 4.9605 4.5969 2.4699
C 24 4.2875 3.7833 3.5987 5.1660 4.5985 2.8583
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.8667 0.0000
C 9 1.4342 2.4777 0.0000
C 10 2.4885 1.4280 2.8652 0.0000
C 11 1.4388 3.7885 2.8730 2.8667 0.0000
C 12 2.9854 0.8250 2.9791 0.8233 3.6034 0.0000
N 13 3.6020 0.8233 2.9734 2.1802 4.5995 1.4280
C 14 1.9790 3.2211 0.8269 3.6921 3.3642 3.7808
C 15 2.2612 2.6156 0.8269 3.3576 3.6999 3.2803
O 16 2.1980 2.9763 3.3125 1.6523 1.6574 2.4756
N 17 5.1630 2.4812 4.2875 3.7864 6.2421 2.9821
O 18 2.1939 4.1330 3.6110 2.9842 0.8250 3.7885
F 19 3.7977 1.4321 3.7895 1.4333 4.3000 0.8305
O 20 1.6529 4.3711 2.9880 3.6024 0.8233 4.2917
C 21 4.3000 1.4333 3.7831 2.4812 5.1660 1.6579
C 22 3.7949 1.4393 2.8625 2.8673 4.9677 2.1927
C 23 4.5980 2.1865 3.5905 3.5992 5.7838 2.8631
C 24 5.0294 2.1867 4.3662 3.3045 5.9615 2.4812
N 13 C 14 C 15 O 16 N 17 O 18
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N 13 0.0000
C 14 3.6158 0.0000
C 15 2.8921 0.8250 0.0000
O 16 3.7806 4.0503 4.0503 0.0000
N 17 1.6579 4.7543 3.9407 5.4181 0.0000
O 18 4.9563 4.1575 4.4336 1.4375 6.6142 0.0000
F 19 1.6500 4.5788 4.0302 2.9802 2.8631 4.3792
O 20 5.1560 3.2882 3.7895 2.4807 6.7637 1.4280
C 21 0.8264 4.4406 3.7176 4.1336 1.4280 5.4250
C 22 0.8333 3.3525 2.5527 4.3780 1.4250 5.4280
C 23 1.4352 3.9908 3.1688 5.1572 0.8305 6.2384
C 24 1.4333 4.9464 4.1704 4.9568 0.8250 6.2421
F 19 O 20 C 21 C 22 C 23 C 24
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F 19 0.0000
O 20 5.0291 0.0000
C 21 1.4352 5.7859 0.0000
C 22 2.4833 5.4250 1.4280 0.0000
C 23 2.9802 6.2344 1.6500 0.8161 0.0000
C 24 2.1865 6.5577 0.8233 1.6466 1.4321 0.0000
ATOMIC CHARGES
N 1 -0.3079965216
C 2 0.0509271116
C 3 0.0519490117
C 4 0.1843958558
C 5 0.1864072903
C 6 0.0314025154
C 7 0.1097732310
C 8 0.0769806153
C 9 0.0729272341
C 10 0.0350061152
C 11 0.3733344157
C 12 0.1534887317
N 13 -0.3027783184
C 14 0.0214222147
C 15 0.0214222147
O 16 -0.2906635751
N 17 -0.2144423152
O 18 -0.2451175468
F 19 -0.2028650074
O 20 -0.2451175468
C 21 0.1096588938
C 22 0.1096588938
C 23 0.1101132432
C 24 0.1101132432
BOND ANGLES
2 5 4 Car C2 C3 120.439
5 4 7 C2 C3 C3 119.638
12 10 2 Car Car Car 120.116
10 2 3 Car Car Car 120.102
15 14 9 C3 C3 C3 60.077
14 9 1 C3 C3 Npl 150.077
24 17 23 C3 N3 C3 119.782
17 23 22 N3 C3 C3 119.858
9 14 15 C3 C3 C3 60.077
14 15 9 C3 C3 C3 60.077
4 5 2 C3 C2 Car 120.439
5 2 3 C2 Car Car 119.635
2 10 12 Car Car Car 120.116
10 12 8 Car Car Car 120.069
23 17 24 C3 N3 C3 119.782
17 24 21 N3 C3 C3 120.069
TORSION ANGLES
10 2 3 1 179.974
10 2 3 6 0.026
5 2 3 1 0.026
5 2 3 6 179.974
2 3 1 7 0.026
2 3 1 9 179.974
6 3 1 7 179.974
6 3 1 9 0.026
5 4 7 1 0.026
11 4 7 1 179.974
16 5 4 7 179.974
16 5 4 11 0.026
2 5 4 7 0.026
2 5 4 11 179.974
8 6 3 2 0.026
8 6 3 1 179.974
4 7 1 3 0.026
4 7 1 9 179.974
12 8 6 3 0.026
13 8 6 3 179.974
14 9 1 3 179.974
14 9 1 7 0.026
15 9 1 3 0.026
15 9 1 7 179.974
12 10 2 3 0.026
12 10 2 5 179.974
18 11 4 7 179.974
18 11 4 5 0.026
20 11 4 7 0.026
20 11 4 5 179.974
19 12 8 6 179.974
19 12 8 13 0.026
10 12 8 6 0.026
10 12 8 13 179.974
21 13 8 6 179.974
21 13 8 12 0.026
22 13 8 6 0.026
22 13 8 12 179.974
15 14 9 1 179.974
15 14 9 15 0.026
14 15 9 1 179.974
14 15 9 14 0.026
24 17 23 22 0.026
24 21 13 8 179.974
24 21 13 22 0.026
23 22 13 8 179.974
23 22 13 21 0.026
17 23 22 13 0.026
17 24 21 13 0.026
9 14 15 9 0.026
4 5 2 3 0.026
4 5 2 10 179.974
16 5 2 3 179.974
16 5 2 10 0.026
2 10 12 8 0.026
2 10 12 19 179.974
23 17 24 21 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 4 is chiral: counterclockwise
C 9 is chiral: counterclockwise
N 13 is chiral: counterclockwise
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