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2-(4-Amino-2-fluorophenyl) acetic acid |
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ID: B184377 CAS:914224-31-0 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc(c(c1)F)CC(=O)O)N FORMULA: C8H8FNO2
MASS: 169.1530
EXACT MASS: 169.0539067
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.8274 0.0000
C 3 1.4308 0.8254 0.0000
C 4 1.6520 1.4313 0.8272 0.0000
C 5 1.4272 1.6525 1.4340 0.8305 0.0000
C 6 0.8228 1.4305 1.6530 1.4328 0.8242 0.0000
N 7 0.8250 1.4303 2.1842 2.4770 2.1804 1.4264
F 8 2.1807 2.4775 2.1880 1.4338 0.8250 1.4283
C 9 2.4769 2.1854 1.4316 0.8250 1.4345 2.1865
C 10 2.9774 2.4779 1.6525 1.4290 2.1885 2.8617
O 11 2.8600 2.1850 1.4291 1.6467 2.4772 2.9757
O 12 3.7831 3.3036 2.4782 2.1820 2.8619 3.5988
N 7 F 8 C 9 C 10 O 11 O 12
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N 7 0.0000
F 8 2.8547 0.0000
C 9 3.3020 1.6571 0.0000
C 10 3.7834 2.4821 0.8250 0.0000
O 11 3.5988 2.9770 1.4247 0.8209 0.0000
O 12 4.5961 2.9795 1.4274 0.8257 1.4289 0.0000
ATOMIC CHARGES
C 1 0.0913100841
C 2 0.0178907044
C 3 -0.0001114307
C 4 0.0166469764
C 5 0.1380161940
C 6 0.0473620513
N 7 -0.1279831806
F 8 -0.2044466358
C 9 0.1425730345
C 10 0.3692934037
O 11 -0.2452756007
O 12 -0.2452756007
BOND ANGLES
9 4 5 C3 Car Car 120.112
4 5 6 Car Car Car 119.969
4 5 8 Car Car F 120.017
8 5 6 F Car Car 120.014
5 6 1 Car Car Car 120.120
7 1 2 Npl Car Car 119.900
1 2 3 Car Car Car 119.924
2 1 7 Car Car Npl 119.900
6 5 8 Car Car F 120.014
5 4 9 Car Car C3 120.112
4 9 10 Car C3 Cac 120.002
12 10 11 O.co2 Cac O.co2 120.401
11 10 12 O.co2 Cac O.co2 120.401
TORSION ANGLES
4 9 10 11 0.026
4 9 10 12 179.974
3 4 5 6 0.026
3 4 5 8 179.974
9 4 5 6 179.974
9 4 5 8 0.026
1 2 3 4 0.026
4 5 6 1 0.026
8 5 6 1 179.974
5 6 1 2 0.026
5 6 1 7 179.974
6 1 2 3 0.026
7 1 2 3 179.974
2 3 4 5 0.026
2 3 4 9 179.974
5 4 9 10 179.974
3 4 9 10 0.026
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