Molecule

ID:39581

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄
Molecular Mass
172.18662
Exact Mass
172.07489628
Charge
0
InChI
InChI=1S/C9H8N4/c10-9-12-6-4-8(13-9)7-3-1-2-5-11-7/h1-6H,(H2,10,12,13)
InChIKey
RHXVSZXHWDQESH-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)c1ccccn1
Isomeric Smiles
n1c(nccc1c1ncccc1)N
Calculated Properties
JChem
Acid pKa
16.333548
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0976995
LogD (pH = 7.4)
1.1008093
Log P
1.1008492
Molar Refractivity
49.604
Polarizability
19.75146
Polar Surface Area
64.69
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
No Data Available
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Molecule Details
References
Bioactivity
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