Molecule

ID:86629

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₂
Molecular Mass
250.68094
Exact Mass
250.05090528
Charge
0
InChI
InChI=1S/C12H11ClN2O2/c13-7-9-6-12(16)15-11(14-9)8-17-10-4-2-1-3-5-10/h1-6H,7-8H2,(H,14,15,16)
InChIKey
RKKLXVAREGMTCD-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(COc2ccccc2)nc(c1)O
Isomeric Smiles
n1c(cc(nc1COc1ccccc1)CCl)O
Calculated Properties
JChem
Acid pKa
12.24107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.167695
LogD (pH = 7.4)
3.167689
Log P
3.1676953
Molar Refractivity
64.9479
Polarizability
24.94315
Polar Surface Area
55.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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