Molecule

ID:84348

General Information
Structure
Molecular Formula
C₁₃H₁₂ClNO₂
Molecular Mass
249.69288
Exact Mass
249.05565631
Charge
0
InChI
InChI=1S/C13H12ClNO2/c1-9-13(12(16)6-7-15-9)17-8-10-2-4-11(14)5-3-10/h2-7H,8H2,1H3,(H,15,16)
InChIKey
AIKKJZVAUWDTKS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)COc1c(O)ccnc1C
Isomeric Smiles
O(c1c(ccnc1C)O)Cc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
11.433166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.74717
LogD (pH = 7.4)
2.7540789
Log P
2.7542248
Molar Refractivity
66.3541
Polarizability
25.77754
Polar Surface Area
42.35
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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