Molecule

ID:40300

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄O
Molecular Mass
162.14874
Exact Mass
162.05416083
Charge
0
InChI
InChI=1S/C7H6N4O/c8-6-5-4(12)1-2-9-7(5)11-3-10-6/h1-3H,(H3,8,9,10,11,12)
InChIKey
BGXMRRHONOWTLI-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c2c1c(N)ncn2
Isomeric Smiles
c12c(ncnc1N)[nH]ccc2=O
Calculated Properties
JChem
Acid pKa
9.366429
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.93515766
LogD (pH = 7.4)
1.0302972
Log P
1.0364087
Molar Refractivity
47.0104
Polarizability
15.473466
Polar Surface Area
80.9
Rotatable Bonds
0
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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