Molecule

ID:3178

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄
Molecular Mass
134.13864
Exact Mass
134.05924621
Charge
0
InChI
InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)
InChIKey
YRVFQPBPZCRUDX-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1[nH]cc2
Isomeric Smiles
Nc1ncnc2cc[nH]c12
Calculated Properties
JChem
Acid pKa
18.452242
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.015496916
LogD (pH = 7.4)
0.0297133
Log P
0.02989771
Molar Refractivity
36.9425
Polarizability
14.576498
Polar Surface Area
64.69
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.03
LOG S
-1.26
Solubility (Water)
7.29e+00 g/l
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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