Molecule

ID:50708

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O
Molecular Mass
164.16462
Exact Mass
164.0698109
Charge
0
InChI
InChI=1S/C7H8N4O/c1-4-5-6(11(2)10-4)8-3-9-7(5)12/h3H,1-2H3,(H,8,9,12)
InChIKey
LBJDDQKURCNLKC-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c2c1c(=O)[nH]cn2)C
Isomeric Smiles
c12c(n(nc1C)C)nc[nH]c2=O
Calculated Properties
JChem
Acid pKa
9.507762
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.62677526
LogD (pH = 7.4)
-0.6297261
Log P
-0.626737
Molar Refractivity
55.6476
Polarizability
15.404672
Polar Surface Area
59.28
Rotatable Bonds
0
Lipinski's Rule of Five
true
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
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References
Bioactivity
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