Molecule

ID:54539

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H8ClNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-3,10H,4H2,1H3
InChIKey
VZCJHBHRJBFNBL-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1CO)Cl
Isomeric Smiles
c1(cnc(c(c1)CO)OC)Cl
Calculated Properties
JChem
Acid pKa
14.235601
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.029049
LogD (pH = 7.4)
1.0290544
Log P
1.0290545
Molar Refractivity
42.2985
Polarizability
16.350538
Polar Surface Area
42.35
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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