Molecule

ID:87915

General Information
Structure
MolImage
Molecular Formula
C₅H₄ClN₅
Molecular Mass
169.57176
Exact Mass
169.01552283
Charge
0
InChI
InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
InChIKey
HBJGQJWNMZDFKL-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(N)c2c(n1)nc[nH]2
Isomeric Smiles
n1c(c2c(nc1Cl)nc[nH]2)N
Calculated Properties
JChem
Acid pKa
9.648013
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.377488
LogD (pH = 7.4)
0.37534013
Log P
0.3775376
Molar Refractivity
42.0979
Polarizability
15.415532
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
No Data Available
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Molecule Details
References
Bioactivity
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