Molecule

ID:53156

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O
Molecular Mass
220.65496
Exact Mass
220.0403406
Charge
0
InChI
InChI=1S/C11H9ClN2O/c12-7-9-6-10(15)14-11(13-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14,15)
InChIKey
BFGHBQQZXUJZNO-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)c1ccccc1
Isomeric Smiles
c1(c2ccccc2)nc(cc(n1)O)CCl
Calculated Properties
JChem
Acid pKa
12.494705
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.522893
LogD (pH = 7.4)
3.5228918
Log P
3.5228953
Molar Refractivity
69.7725
Polarizability
23.075466
Polar Surface Area
46.01
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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