Molecule

ID:87900

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-12-9-5-6(10)4-8-7(9)2-3-11-8/h2-5,11H,1H3
InChIKey
VATCRGBXBABPDD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)cc2c1cc[nH]2
Isomeric Smiles
[nH]1ccc2c(cc(cc12)Cl)OC
Calculated Properties
JChem
Acid pKa
16.32426
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.518381
LogD (pH = 7.4)
2.518381
Log P
2.518381
Molar Refractivity
48.4125
Polarizability
19.918839
Polar Surface Area
25.02
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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