Molecule

ID:58776

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₈
Molecular Mass
166.14404
Exact Mass
166.07154223
Charge
0
InChI
InChI=1S/C4H6N8/c5-3-7-1(9-11-3)2-8-4(6)12-10-2/h(H3,5,7,9,11)(H3,6,8,10,12)
InChIKey
SHHKWIJFVUHKCA-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)c1[nH]nc(n1)N
Isomeric Smiles
[nH]1c(nc(n1)N)c1nc(n[nH]1)N
Calculated Properties
JChem
Acid pKa
10.903868
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.68941504
LogD (pH = 7.4)
-0.6895233
Log P
-0.6893902
Molar Refractivity
66.1408
Polarizability
14.2442465
Polar Surface Area
135.18
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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