Molecule

ID:45015

General Information
Structure
Molecular Formula
C₈H₆FNO₄
Molecular Mass
199.1359432
Exact Mass
199.0280859
Charge
0
InChI
InChI=1S/C8H6FNO4/c9-7-4-6(10(13)14)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
InChIKey
HKGNZXXYXCKJHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1F)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)[N+](=O)[O-])F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8095899
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.93886316
LogD (pH = 7.4)
-1.799606
Log P
1.6936803
Molar Refractivity
44.9067
Polarizability
16.323385
Polar Surface Area
83.12
Rotatable Bonds
3
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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