Molecule

ID:43398

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O
Molecular Mass
162.14874
Exact Mass
162.05416083
Charge
0
InChI
InChI=1S/C7H6N4O/c1-5(12)6-2-3-7-8-9-10-11(7)4-6/h2-4H,1H3
InChIKey
DDBLPTNLEVQANE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc2n(c1)nnn2
Isomeric Smiles
n12c(nnn1)ccc(c2)C(=O)C
Calculated Properties
JChem
Acid pKa
15.502082
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.36058003
LogD (pH = 7.4)
0.36058012
Log P
0.36058012
Molar Refractivity
54.5536
Polarizability
15.328585
Polar Surface Area
60.15
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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