Molecule

ID:91603

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO
Molecular Mass
166.60428
Exact Mass
166.01854252
Charge
0
InChI
InChI=1S/C9H7ClO/c10-9-6-2-1-4-8(9)5-3-7-11/h1-2,4,6,11H,7H2
InChIKey
VPTSXDNZKHJDLN-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1ccccc1Cl
Isomeric Smiles
OCC#Cc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
14.082057
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2837846
LogD (pH = 7.4)
2.2837846
Log P
2.2837846
Molar Refractivity
43.3106
Polarizability
17.239624
Polar Surface Area
20.23
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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