Molecule

ID:41498

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₂
Molecular Mass
170.59298
Exact Mass
170.01345714
Charge
0
InChI
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
InChIKey
DMDCUPKBRHFLKH-UHFFFAOYSA-N
Canonic Smiles
OCC(=O)c1ccc(cc1)Cl
Isomeric Smiles
C(=O)(c1ccc(cc1)Cl)CO
Calculated Properties
JChem
Acid pKa
13.784067
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.31769
LogD (pH = 7.4)
1.3176898
Log P
1.31769
Molar Refractivity
42.9678
Polarizability
16.581244
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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