Molecule

ID:13614

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClN₂O₂
Molecular Mass
260.67576
Exact Mass
260.03525522
Charge
0
InChI
InChI=1S/C13H9ClN2O2/c14-7-1-4-12-10(5-7)16-13(18-12)9-6-8(15)2-3-11(9)17/h1-6,17H,15H2
InChIKey
CKGKGFIABWHZOO-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc(o2)c1cc(N)ccc1O
Isomeric Smiles
c1(c(cc(cc1)N)c1oc2c(n1)cc(cc2)Cl)O
Calculated Properties
JChem
Acid pKa
8.859709
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7903368
LogD (pH = 7.4)
2.8008962
Log P
2.816189
Molar Refractivity
79.3108
Polarizability
27.714447
Polar Surface Area
72.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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