Molecule

ID:40809

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀ClNO₂
Molecular Mass
247.677
Exact Mass
247.04000625
Charge
0
InChI
InChI=1S/C13H10ClNO2/c14-11-5-3-6-12(8-11)17-13-7-2-1-4-10(13)9-15-16/h1-9,16H/b15-9+
InChIKey
CQTYNUSPJAQAPN-OQLLNIDSSA-N
Canonic Smiles
O/N=C/c1ccccc1Oc1cccc(c1)Cl
Isomeric Smiles
c1(Oc2cc(Cl)ccc2)c(/C=N/O)cccc1
Calculated Properties
JChem
Acid pKa
6.830045
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7797625
LogD (pH = 7.4)
3.13281
Log P
3.7995598
Molar Refractivity
67.5093
Polarizability
25.771399
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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