Molecule

ID:50564

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-7-5-8(3-2-4-12)9(10)11-6-7/h5-6,12H,4H2,1H3
InChIKey
QBEMVFQKOZYKQS-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C#CCO)c(nc1)Cl
Isomeric Smiles
c1(cnc(c(c1)C#CCO)Cl)C
Calculated Properties
JChem
Acid pKa
14.046634
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7997013
LogD (pH = 7.4)
1.7997106
Log P
1.7997109
Molar Refractivity
47.2562
Polarizability
18.18505
Polar Surface Area
33.12
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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