Molecule

ID:52835

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₂
Molecular Mass
221.63972
Exact Mass
221.02435618
Charge
0
InChI
InChI=1S/C11H8ClNO2/c12-6-10(15)7-3-4-9(14)11-8(7)2-1-5-13-11/h1-5,14H,6H2
InChIKey
DJMNIRANZDQCCJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc(c2c1cccn2)O
Isomeric Smiles
c12c(c(ccc1C(=O)CCl)O)nccc2
Calculated Properties
JChem
Acid pKa
7.409301
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.916729
LogD (pH = 7.4)
1.6291133
Log P
1.9223264
Molar Refractivity
57.1162
Polarizability
23.104923
Polar Surface Area
50.19
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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