Molecule

ID:42004

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClNO₄
Molecular Mass
277.65992
Exact Mass
277.01418542
Charge
0
InChI
InChI=1S/C13H8ClNO4/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
InChIKey
FDCAQRFRFKUGRT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1Oc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)Oc1c(cc(cc1)[N+](=O)[O-])C=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7300642
LogD (pH = 7.4)
3.7300642
Log P
3.7300642
Molar Refractivity
71.0123
Polarizability
26.341295
Polar Surface Area
72.12
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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