Molecule

ID:89665

General Information
Structure
Molecular Formula
C₇H₇N₅
Molecular Mass
161.16398
Exact Mass
161.07014525
Charge
0
InChI
InChI=1S/C7H7N5/c8-6-3-1-2-5(4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
InChIKey
FLGISLVJQPPAMV-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1nnn[nH]1
Isomeric Smiles
n1nnc([nH]1)c1cccc(c1)N
Calculated Properties
JChem
Acid pKa
4.2970743
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.66728956
LogD (pH = 7.4)
-1.1736591
Log P
0.18125294
Molar Refractivity
58.1206
Polarizability
16.804586
Polar Surface Area
80.48
Rotatable Bonds
1
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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