Molecule

ID:5347

General Information
Structure
Molecular Formula
C₁₃H₉ClN₂O₂
Molecular Mass
260.67576
Exact Mass
260.03525522
Charge
0
InChI
InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H
InChIKey
ZNHQDSBJVFFIAK-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)n1nc2c(c1Cl)cc(cc2)O
Isomeric Smiles
Clc1c2cc(O)ccc2nn1c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.314815
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1462452
LogD (pH = 7.4)
3.1410947
Log P
3.146316
Molar Refractivity
69.2656
Polarizability
28.026445
Polar Surface Area
58.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.6
LOG S
-3.07
Solubility (Water)
2.22e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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