Molecule

ID:73226

General Information
Structure
MolImage
Molecular Formula
C₅H₆ClN₅
Molecular Mass
171.58764
Exact Mass
171.0311729
Charge
0
InChI
InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H
InChIKey
UQVDQSWZQXDUJB-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1nc[nH]2.Cl
Isomeric Smiles
c12c(c(ncn1)N)nc[nH]2.Cl
Calculated Properties
JChem
Acid pKa
9.903183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.70830727
LogD (pH = 7.4)
-0.53768605
Log P
-0.5310127
Molar Refractivity
36.5993
Polarizability
13.358205
Polar Surface Area
80.48
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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