Molecule

ID:116676

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₅O
Molecular Mass
165.15268
Exact Mass
165.06505987
Charge
0
InChI
InChI=1S/C6H7N5O/c1-2-11-5-4(9-10-11)6(12)8-3-7-5/h3H,2H2,1H3,(H,7,8,12)
InChIKey
OHWJGXULWGTVTH-UHFFFAOYSA-N
Canonic Smiles
CCn1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12c(nnn1CC)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.565151
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3966557
LogD (pH = 7.4)
-0.42167243
Log P
-0.3963247
Molar Refractivity
53.7897
Polarizability
14.678208
Polar Surface Area
72.17
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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