Molecule

ID:42879

General Information
Structure
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)9-8(11)5-12-13-9/h1-5H,11H2,(H,12,13)
InChIKey
LFSLUVMNIIJPQB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]cc1N
Isomeric Smiles
c1(c(c[nH]n1)N)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
18.2071
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0855389
LogD (pH = 7.4)
2.085623
Log P
2.0856242
Molar Refractivity
54.0148
Polarizability
21.084908
Polar Surface Area
54.7
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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