Molecule

ID:50643

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₂
Molecular Mass
236.65436
Exact Mass
236.03525522
Charge
0
InChI
InChI=1S/C11H9ClN2O2/c1-16-9(15)3-2-8-6-7-4-5-13-10(7)11(12)14-8/h2-6,13H,1H3/b3-2+
InChIKey
SXIDAOSLDRZLPL-NSCUHMNNSA-N
Canonic Smiles
COC(=O)/C=C/c1cc2cc[nH]c2c(n1)Cl
Isomeric Smiles
c1(nc(c2c(c1)cc[nH]2)Cl)/C=C/C(=O)OC
Calculated Properties
JChem
Acid pKa
13.784116
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4542742
LogD (pH = 7.4)
2.4542859
Log P
2.454286
Molar Refractivity
62.1776
Polarizability
24.548117
Polar Surface Area
54.98
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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