Molecule

ID:71960

General Information
Structure
MolImage
Molecular Formula
C₇H₆N₄
Molecular Mass
146.14934
Exact Mass
146.05924621
Charge
0
InChI
InChI=1S/C7H6N4/c1-3-8-4-2-6(1)7-9-5-10-11-7/h1-5H,(H,9,10,11)
InChIKey
OYJDWYWNACFAQB-UHFFFAOYSA-N
Canonic Smiles
n1ccc(cc1)c1n[nH]cn1
Isomeric Smiles
c1nccc(c1)c1nc[nH]n1
Calculated Properties
JChem
Acid pKa
9.886193
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.3071328
LogD (pH = 7.4)
-0.29999578
Log P
-0.29857805
Molar Refractivity
52.1737
Polarizability
15.633164
Polar Surface Area
54.46
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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