Molecule

ID:18850

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO
Molecular Mass
181.61892
Exact Mass
181.02944156
Charge
0
InChI
InChI=1S/C9H8ClNO/c1-12-8-3-2-7(4-5-11)9(10)6-8/h2-3,6H,4H2,1H3
InChIKey
UKYXNWLFQOJYNQ-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1Cl)OC
Isomeric Smiles
C(#N)Cc1c(cc(cc1)OC)Cl
Calculated Properties
JChem
Acid pKa
13.096981
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1153164
LogD (pH = 7.4)
2.1153154
Log P
2.1153164
Molar Refractivity
47.6129
Polarizability
18.251745
Polar Surface Area
33.02
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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