Molecule

ID:35865

General Information
Structure
MolImage
Molecular Formula
C₅H₈N₄O
Molecular Mass
140.14322
Exact Mass
140.0698109
Charge
0
InChI
InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
InChIKey
NXFQWRWXEYTOTK-UHFFFAOYSA-N
Canonic Smiles
COc1nc(C)nc(n1)N
Isomeric Smiles
n1c(nc(nc1OC)C)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.58
LogD (pH = 5.5)
0.47
Log P
0.59
Rotatable Bonds
1
H Donor
1
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.99
Polar Surface Area
73.92
Polarizability
13.70
Molar Refractivity
38.20
LOG S
-1.20
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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