Molecule

ID:50557

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO
Molecular Mass
143.57094
Exact Mass
143.0137915
Charge
0
InChI
InChI=1S/C6H6ClNO/c1-4-2-5(9)6(7)8-3-4/h2-3,9H,1H3
InChIKey
XEDIIPSWUBXIAY-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc(c(c1)O)Cl
Isomeric Smiles
c1(cnc(c(c1)O)Cl)C
Calculated Properties
JChem
Acid pKa
7.3987346
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7841877
LogD (pH = 7.4)
1.496997
Log P
1.7896513
Molar Refractivity
36.7893
Polarizability
13.779782
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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