Molecule

ID:3469

General Information
Structure
Molecular Formula
C₄H₆N₄O₂
Molecular Mass
142.11604
Exact Mass
142.04907545
Charge
0
InChI
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey
BBTNLADSUVOPPN-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)[nH]c(=O)c1N
Isomeric Smiles
Nc1c(N)c(=O)[nH]c(=O)[nH]1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.28
LogD (pH = 5.5)
-2.24
Log P
-2.24
Rotatable Bonds
0
H Donor
4
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.47
Polar Surface Area
110.24
Polarizability
12.08
Molar Refractivity
42.53
LOG S
-1.13
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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