Molecule

ID:114331

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-8-4-6(10-5-11-8)7-2-1-3-12-7/h1-5H
InChIKey
WAUKFQGBIOXSOH-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)c1ccco1
Isomeric Smiles
c1c(c2occc2)ncnc1Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9672796
LogD (pH = 7.4)
1.9672797
Log P
1.9672797
Molar Refractivity
45.7435
Polarizability
18.304052
Polar Surface Area
38.92
Rotatable Bonds
1
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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