Molecule

ID:54522

General Information
Structure
Molecular Formula
C₆H₆ClNO₂
Molecular Mass
159.57034
Exact Mass
159.00870612
Charge
0
InChI
InChI=1S/C6H6ClNO2/c1-10-6-5(9)2-4(7)3-8-6/h2-3,9H,1H3
InChIKey
DWGLBGDAIHJCDX-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1O)Cl
Isomeric Smiles
c1(cnc(c(c1)O)OC)Cl
Calculated Properties
JChem
Acid pKa
8.476545
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4923658
LogD (pH = 7.4)
1.4586737
Log P
1.492839
Molar Refractivity
37.4635
Polarizability
14.525978
Polar Surface Area
42.35
Rotatable Bonds
1
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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