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7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid |
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ID: BBC/355 CAS:86393-33-1 Supplier:Aronis SMILES:c1(c(=O)c2c(n(c1)C1CC1)cc(c(c2)F)Cl)C(=O)O FORMULA: C13H9ClFNO3
MASS: 281.6669
EXACT MASS: 281.0254991
INTERATOMIC DISTANCES
C 1 N 2 C 3 C 4 C 5 C 6
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C 1 0.0000
N 2 2.3034 0.0000
C 3 2.2958 2.3013 0.0000
C 4 2.6549 1.3235 1.3333 0.0000
C 5 1.3272 2.6583 1.3235 2.3013 0.0000
C 6 1.3333 1.3272 2.6549 2.2958 2.3034 0.0000
C 7 3.9857 2.3000 2.3055 1.3308 3.5152 3.5130
C 8 3.5183 1.3292 3.5169 2.2978 3.9875 2.2999
C 9 3.5130 3.5152 1.3308 2.3055 2.3000 3.9857
C 10 1.3308 3.5179 3.5130 3.9857 2.3042 2.3055
C 11 4.7893 3.5130 2.6621 2.3042 3.9857 4.6000
C 12 4.8281 2.5662 4.5010 3.1787 5.1800 3.6270
C 13 4.5010 2.5673 4.8281 3.6270 5.1806 3.1787
C 14 4.6000 3.9857 2.3042 2.6621 3.5130 4.7893
O 15 2.2999 3.9875 2.2978 3.5169 1.3292 3.5183
O 16 2.3042 3.9893 4.6000 4.7893 3.5172 2.6621
Cl 17 6.0865 4.6000 3.9893 3.5172 5.3129 5.7880
F 18 5.7880 5.3129 3.5172 3.9893 4.6000 6.0865
O 19 2.3020 4.6054 3.9836 4.7915 2.6601 3.5196
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.6565 0.0000
C 9 2.6583 4.6033 0.0000
C 10 5.3165 4.6054 4.6042 0.0000
C 11 1.3272 3.9836 2.3034 6.0905 0.0000
C 12 2.9712 1.3272 5.3922 5.9326 4.2001 0.0000
C 13 3.8662 1.3293 5.9326 5.3922 5.1786 1.3292
C 14 2.3034 4.7915 1.3272 5.7922 1.3333 5.2722
O 15 4.6033 5.3167 2.6565 2.6601 4.7915 6.5005
O 16 6.0905 4.7945 5.7922 1.3272 7.0318 6.0805
Cl 17 2.3000 4.7882 3.5152 7.3983 1.3272 4.6530
F 18 3.5152 6.0877 2.3000 6.9042 2.3034 6.4729
O 19 6.0909 5.7945 4.7922 1.3292 6.6458 7.1147
C 13 C 14 O 15 O 16 Cl 17 F 18
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C 13 0.0000
C 14 6.0805 0.0000
O 15 6.5010 3.9836 0.0000
O 16 5.2722 6.9042 3.9873 0.0000
Cl 17 5.8210 2.3034 6.0877 8.2978 0.0000
F 18 7.3574 1.3272 4.7882 8.0814 2.6583 0.0000
O 19 6.6708 6.0891 2.3042 2.2999 7.9730 7.0310
O 19
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O 19 0.0000
ATOMIC CHARGES
C 1 0.1357209941
N 2 -0.3275687062
C 3 0.0572713216
C 4 0.0639133992
C 5 0.2048655052
C 6 0.0856711449
C 7 0.0309457090
C 8 0.0856331193
C 9 0.0351385076
C 10 0.3923121087
C 11 0.0864789799
C 12 0.0244817133
C 13 0.0244817133
C 14 0.1507917555
O 15 -0.2862441037
O 16 -0.2403813720
Cl 17 -0.0798523142
F 18 -0.2032781038
O 19 -0.2403813720
BOND ANGLES
4 3 5 Car Car Car 120.036
3 5 1 Car Car Car 120.018
13 12 8 C3 C3 C3 60.054
12 8 2 C3 C3 Nar 150.054
11 14 9 Car Car Car 119.946
14 9 3 Car Car Car 120.199
5 3 4 Car Car Car 120.036
3 4 2 Car Car Nar 120.036
8 12 13 C3 C3 C3 60.054
12 13 8 C3 C3 C3 59.897
9 14 11 Car Car Car 119.946
14 11 7 Car Car Car 119.946
TORSION ANGLES
4 2 6 1 0.026
8 2 6 1 179.974
9 3 5 1 179.974
9 3 5 15 0.026
4 3 5 1 0.026
4 3 5 15 179.974
7 4 2 6 179.974
7 4 2 8 0.026
3 4 2 6 0.026
3 4 2 8 179.974
3 5 1 6 0.026
3 5 1 10 179.974
15 5 1 6 179.974
15 5 1 10 0.026
2 6 1 5 0.026
2 6 1 10 179.974
11 7 4 2 179.974
11 7 4 3 0.026
12 8 2 6 179.974
12 8 2 4 0.026
13 8 2 6 0.026
13 8 2 4 179.974
14 9 3 5 179.974
14 9 3 4 0.026
16 10 1 5 179.974
16 10 1 6 0.026
19 10 1 5 0.026
19 10 1 6 179.974
17 11 7 4 179.974
14 11 7 4 0.026
13 12 8 2 179.974
13 12 8 13 0.026
12 13 8 2 179.974
12 13 8 12 0.026
18 14 9 3 179.974
11 14 9 3 0.026
5 3 4 2 0.026
5 3 4 7 179.974
9 3 4 2 179.974
9 3 4 7 0.026
8 12 13 8 0.026
9 14 11 7 0.026
9 14 11 17 179.974
18 14 11 7 179.974
18 14 11 17 0.026
CHIRAL ATOMS
N 2 is chiral: counterclockwise
C 8 is chiral: counterclockwise
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