Molecule

ID:34482

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClF₃NO₄
Molecular Mass
333.6471896
Exact Mass
333.00157005
Charge
0
InChI
InChI=1S/C13H7ClF3NO4/c14-9-3-1-7(13(15,16)17)5-12(9)22-8-2-4-10(18(20)21)11(19)6-8/h1-6,19H
InChIKey
LAQHVVDEDALXRE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Oc1ccc(c(c1)O)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(cc(c(cc1)Cl)Oc1cc(c(cc1)[N+](=O)[O-])O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.9481354
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.461027
LogD (pH = 7.4)
3.2335005
Log P
4.591845
Molar Refractivity
72.3829
Polarizability
26.443604
Polar Surface Area
75.28
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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