Molecule

ID:114354

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClN₄O
Molecular Mass
220.6152
Exact Mass
220.01518848
Charge
0
InChI
InChI=1S/C9H5ClN4O/c10-7-3-4-8-11-12-9(14(8)13-7)6-2-1-5-15-6/h1-5H
InChIKey
DKIRHRYJCPVVMS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2n(n1)c(nn2)c1ccco1
Isomeric Smiles
n12c(nnc1ccc(n2)Cl)c1occc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6017561
LogD (pH = 7.4)
1.6017597
Log P
1.6017597
Molar Refractivity
77.3484
Polarizability
20.673355
Polar Surface Area
56.22
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
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Molecule Details
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References
Bioactivity
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