Molecule

ID:23874

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClN₂O
Molecular Mass
168.5804
Exact Mass
168.00904047
Charge
0
InChI
InChI=1S/C7H5ClN2O/c8-5-3-10-7-4(6(5)11)1-2-9-7/h1-3H,(H2,9,10,11)
InChIKey
FFIXDFLRBZWVDK-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1O)cc[nH]2
Isomeric Smiles
c1(cnc2c(c1O)cc[nH]2)Cl
Calculated Properties
JChem
Acid pKa
8.88536
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.5220938
LogD (pH = 7.4)
1.508574
Log P
1.5222768
Molar Refractivity
41.7259
Polarizability
16.492449
Polar Surface Area
48.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation