Molecule

ID:129174

General Information
Structure
MolImage
Molecular Formula
C₆H₅N₅O
Molecular Mass
163.1368
Exact Mass
163.04940981
Charge
0
InChI
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
InChIKey
HNXQXTQTPAJEJL-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(=O)c2c([nH]1)nccn2
Isomeric Smiles
O=c1nc([nH]c2nccnc12)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.57
LogD (pH = 5.5)
-0.44
Log P
-0.44
Rotatable Bonds
0
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
7.85
Polar Surface Area
93.26
Polarizability
14.43
Molar Refractivity
41.38
LOG S
-1.15
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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