Molecule

ID:33050

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₄O
Molecular Mass
174.15944
Exact Mass
174.05416083
Charge
0
InChI
InChI=1S/C8H6N4O/c13-5-6-1-3-7(4-2-6)8-9-11-12-10-8/h1-5H,(H,9,10,11,12)
InChIKey
SRGPTCYCHZMFOR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1n[nH]nn1
Isomeric Smiles
c1(nn[nH]n1)c1ccc(C=O)cc1
Calculated Properties
JChem
Acid pKa
7.416976
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.655303
LogD (pH = 7.4)
1.3793447
Log P
1.6603814
Molar Refractivity
60.0042
Polarizability
17.5663
Polar Surface Area
71.53
Rotatable Bonds
2
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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