Molecule

ID:40134

General Information
Structure
Molecular Formula
C₉H₈N₄
Molecular Mass
172.18662
Exact Mass
172.07489628
Charge
0
InChI
InChI=1S/C9H8N4/c1-2-4-8(5-3-1)6-7-9-10-12-13-11-9/h1-7H,(H,10,11,12,13)/b7-6+
InChIKey
UHYGCMNTYAEAHI-VOTSOKGWSA-N
Canonic Smiles
c1ccc(cc1)/C=C/c1n[nH]nn1
Isomeric Smiles
n1nc(n[nH]1)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
7.348986
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7055218
LogD (pH = 7.4)
2.3976912
Log P
2.7114549
Molar Refractivity
53.0497
Polarizability
18.562477
Polar Surface Area
54.46
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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