Molecule

ID:54523

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H8ClNO2/c1-10-6-3-5(8)4-9-7(6)11-2/h3-4H,1-2H3
InChIKey
ZIWLHIOCWSARHW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)cnc1OC
Isomeric Smiles
c1(cnc(c(c1)OC)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6387243
LogD (pH = 7.4)
1.6387329
Log P
1.638733
Molar Refractivity
41.9458
Polarizability
16.414743
Polar Surface Area
31.35
Rotatable Bonds
2
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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