Molecule

ID:39804

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClNO₂
Molecular Mass
209.62902
Exact Mass
209.02435618
Charge
0
InChI
InChI=1S/C10H8ClNO2/c1-2-5-14-10-4-3-9(11)6-8(10)7-12-13/h1,3-4,6-7,13H,5H2/b12-7+
InChIKey
YYSACDVOGXGWEO-KPKJPENVSA-N
Canonic Smiles
C#CCOc1ccc(cc1/C=N/O)Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)OCC#C)/C=N/O
Calculated Properties
JChem
Acid pKa
7.319995
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3631673
LogD (pH = 7.4)
2.0290012
Log P
2.3696845
Molar Refractivity
55.3119
Polarizability
20.570864
Polar Surface Area
41.82
Rotatable Bonds
3
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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