Molecule

ID:121147

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₅
Molecular Mass
175.19056
Exact Mass
175.08579531
Charge
0
InChI
InChI=1S/C8H9N5/c9-8-10-12-13(11-8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11)
InChIKey
SYWWVUJXAAINHI-UHFFFAOYSA-N
Canonic Smiles
Nc1nnn(n1)Cc1ccccc1
Isomeric Smiles
n1n(nnc1N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.229512
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4306976
LogD (pH = 7.4)
1.430697
Log P
1.4306976
Molar Refractivity
62.4841
Polarizability
17.881622
Polar Surface Area
69.62
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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