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7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid |
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ID: BBC/354 CAS:68077-26-9 Supplier:Aronis SMILES:c1(c(=O)c2c(n(c1)CC)cc(c(c2)F)Cl)C(=O)O FORMULA: C12H9ClFNO3
MASS: 269.6562
EXACT MASS: 269.0254991
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 N 6
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C 1 0.0000
C 2 2.2750 0.0000
C 3 1.3164 1.3164 0.0000
C 4 2.6265 1.3125 2.2792 0.0000
C 5 1.3125 2.6265 2.2792 2.2750 0.0000
N 6 2.2792 2.2792 2.6375 1.3164 1.3164 0.0000
C 7 3.9962 2.3340 3.5392 1.3699 3.5211 2.3129
C 8 1.3272 3.4885 2.2875 3.9536 2.2854 3.4913
C 9 3.5203 1.3677 2.3128 2.3304 3.9941 3.5360
C 10 4.8345 2.7221 4.0383 2.3709 4.6459 3.5658
C 11 4.6459 2.3710 3.5643 2.7261 4.8368 4.0425
O 12 2.2792 2.2792 1.3125 3.4787 3.4787 3.9500
O 13 2.2854 3.9536 2.6373 4.7474 3.4828 4.5646
Cl 14 6.1194 4.0383 5.3547 3.5750 5.8240 4.6459
F 15 5.8250 3.5766 4.6459 4.0425 6.1221 5.3588
O 16 2.2792 4.5542 3.4803 4.7396 2.6301 3.9464
C 17 3.4827 3.4827 3.9542 2.2828 2.2828 1.3167
C 18 3.9417 4.5511 4.7426 3.4768 2.6292 2.2720
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 5.3234 0.0000
C 9 2.7167 4.6002 0.0000
C 10 1.3752 6.1312 2.3625 0.0000
C 11 2.3733 5.8299 1.3691 1.3708 0.0000
O 12 4.6132 2.6373 2.6407 4.8250 4.0098 0.0000
O 13 6.0905 1.3125 4.7734 6.6756 6.1124 2.2875
Cl 14 2.3334 7.4269 3.5685 1.3164 2.3299 6.1143
F 15 3.5780 6.9334 2.3333 2.3299 1.3164 4.8187
O 16 6.0738 1.3092 5.7718 7.0530 6.9251 3.9464
C 17 2.6407 4.5682 4.6132 4.0159 4.8336 5.2667
C 18 3.9507 4.7456 5.7834 5.3259 6.1143 6.0251
O 13 Cl 14 F 15 O 16 C 17 C 18
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O 13 0.0000
Cl 14 7.9920 0.0000
F 15 7.0503 2.6958 0.0000
O 16 2.2750 8.3069 8.0925 0.0000
C 17 5.7420 4.8220 6.1224 4.7444 0.0000
C 18 6.0274 6.1006 7.4130 4.5532 1.3101 0.0000
ATOMIC CHARGES
C 1 0.1357217402
C 2 0.0572720601
C 3 0.2048655114
C 4 0.0639695633
C 5 0.0857280395
N 6 -0.3256984239
C 7 0.0309464506
C 8 0.3923121118
C 9 0.0351385106
C 10 0.0864789829
C 11 0.1507917555
O 12 -0.2862441037
O 13 -0.2403813720
Cl 14 -0.0798523142
F 15 -0.2032781038
O 16 -0.2403813720
C 17 0.1061357537
C 18 0.0264752099
BOND ANGLES
4 2 3 Car Car Car 120.217
2 3 1 Car Car Car 119.565
10 11 9 Car Car Car 119.141
11 9 2 Car Car Car 120.075
3 2 4 Car Car Car 120.217
2 4 6 Car Car Nar 120.217
9 11 10 Car Car Car 119.141
11 10 7 Car Car Car 119.596
TORSION ANGLES
9 2 3 1 179.974
9 2 3 12 0.026
4 2 3 1 0.026
4 2 3 12 179.974
2 3 1 5 0.026
2 3 1 8 179.974
12 3 1 5 179.974
12 3 1 8 0.026
7 4 6 5 179.974
7 4 6 17 0.026
2 4 6 5 0.026
2 4 6 17 179.974
6 5 1 3 0.026
6 5 1 8 179.974
4 6 5 1 0.026
17 6 5 1 179.974
10 7 4 6 179.974
10 7 4 2 0.026
13 8 1 3 0.026
13 8 1 5 179.974
16 8 1 3 179.974
16 8 1 5 0.026
11 9 2 3 179.974
11 9 2 4 0.026
14 10 7 4 179.974
11 10 7 4 0.026
15 11 9 2 179.974
10 11 9 2 0.026
18 17 6 4 179.974
18 17 6 5 0.026
3 2 4 6 0.026
3 2 4 7 179.974
9 2 4 6 179.974
9 2 4 7 0.026
9 11 10 7 0.026
9 11 10 14 179.974
15 11 10 7 179.974
15 11 10 14 0.026
CHIRAL ATOMS
N 6 is chiral: counterclockwise
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