Molecule

ID:43698

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NO₃
Molecular Mass
298.12146
Exact Mass
296.99594851
Charge
0
InChI
InChI=1S/C13H9Cl2NO3/c14-8-9-7-11(16(17)18)3-6-13(9)19-12-4-1-10(15)2-5-12/h1-7H,8H2
InChIKey
JDAFIFMYRSXODN-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(ccc1Oc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(cc1)Oc1c(cc(cc1)[N+](=O)[O-])CCl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.604804
LogD (pH = 7.4)
4.604804
Log P
4.604804
Molar Refractivity
74.2952
Polarizability
28.109314
Polar Surface Area
55.05
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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