Molecule

ID:30847

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃
Molecular Mass
193.63292
Exact Mass
193.04067495
Charge
0
InChI
InChI=1S/C9H8ClN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2
InChIKey
NXMIFEKRFFTKOE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)N)n1cncc1
Isomeric Smiles
n1(c2c(cc(cc2)Cl)N)cncc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.034059
LogD (pH = 7.4)
1.4797727
Log P
1.5115291
Molar Refractivity
63.5116
Polarizability
20.403044
Polar Surface Area
43.84
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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