Molecule

ID:68503

General Information
Structure
MolImage
Molecular Formula
C₄H₇N₅
Molecular Mass
125.13188
Exact Mass
125.07014525
Charge
0
InChI
InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
InChIKey
JTTIOYHBNXDJOD-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(N)nc(n1)N
Isomeric Smiles
c1(nc(cc(n1)N)N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-0.81
LogD (pH = 5.5)
-2.15
Log P
-0.57
Rotatable Bonds
0
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
7.28
Polar Surface Area
103.84
Polarizability
12.02
Molar Refractivity
37.40
LOG S
-1.36
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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