Molecule

ID:61681

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₅
Molecular Mass
219.63044
Exact Mass
219.0311729
Charge
0
InChI
InChI=1S/C9H6ClN5/c10-5-1-4-2-6-7(11)14-15-9(6)13-8(4)12-3-5/h1-3H,(H3,11,12,13,14,15)
InChIKey
DGSFHRRSHWRNKI-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc2c(c1)cc1c(n2)[nH]nc1N
Isomeric Smiles
c12c(nc3ncc(cc3c2)Cl)[nH]nc1N
Calculated Properties
JChem
Acid pKa
14.291808
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.297261
LogD (pH = 7.4)
1.2983192
Log P
1.2983328
Molar Refractivity
59.1816
Polarizability
22.052427
Polar Surface Area
80.48
Rotatable Bonds
0
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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