Molecule

ID:95346

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆ClF₃N₂O₃
Molecular Mass
318.6358496
Exact Mass
318.0019044
Charge
0
InChI
InChI=1S/C12H6ClF3N2O3/c13-11-10(2-1-5-17-11)21-9-4-3-7(12(14,15)16)6-8(9)18(19)20/h1-6H
InChIKey
AOHZBBZRAQFRKP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Oc1cccnc1Cl)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C(F)(F)F)Oc1cccnc1Cl)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8979034
LogD (pH = 7.4)
3.897915
Log P
3.8979151
Molar Refractivity
69.3064
Polarizability
25.006422
Polar Surface Area
67.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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