Molecule

ID:41250

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃
Molecular Mass
193.63292
Exact Mass
193.04067495
Charge
0
InChI
InChI=1S/C9H8ClN3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5H,(H3,11,12,13)
InChIKey
XQPBZIITFQHIDI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(c1)N
Isomeric Smiles
c1c(n[nH]c1N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.292201
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.1700623
LogD (pH = 7.4)
2.1748538
Log P
2.1749153
Molar Refractivity
53.2681
Polarizability
21.078976
Polar Surface Area
54.7
Rotatable Bonds
1
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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