Molecule

ID:58068

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃
Molecular Mass
193.63292
Exact Mass
193.04067495
Charge
0
InChI
InChI=1S/C9H8ClN3/c10-9-2-1-8(5-12-9)6-13-4-3-11-7-13/h1-5,7H,6H2
InChIKey
SIJYMRYEGFGOJP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cn1)Cn1cncc1
Isomeric Smiles
n1c(Cl)ccc(c1)Cn1ccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8813407
LogD (pH = 7.4)
1.3459615
Log P
1.4094744
Molar Refractivity
52.2313
Polarizability
19.536722
Polar Surface Area
30.71
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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