Molecule

ID:60827

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅
Molecular Mass
161.16398
Exact Mass
161.07014525
Charge
0
InChI
InChI=1S/C7H7N5/c8-7-10-6(11-12-7)5-1-3-9-4-2-5/h1-4H,(H3,8,10,11,12)
InChIKey
PHYOJNNPPUPKEA-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(n1)c1ccncc1
Isomeric Smiles
n1c(n[nH]c1N)c1ccncc1
Calculated Properties
JChem
Acid pKa
10.387713
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6557839
LogD (pH = 7.4)
0.6655366
Log P
0.66624695
Molar Refractivity
56.3474
Polarizability
16.76736
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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