Molecule

ID:112708

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅
Molecular Mass
211.22266
Exact Mass
211.08579531
Charge
0
InChI
InChI=1S/C11H9N5/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7H,(H2,12,13,14,15,16)
InChIKey
WCZNSRQVTJYMRQ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)Nc1ncnc2c1[nH]cn2
Isomeric Smiles
[nH]1cnc2c1c(Nc1ccccc1)ncn2
Calculated Properties
JChem
Acid pKa
9.814248
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7151875
LogD (pH = 7.4)
1.7356982
Log P
1.737839
Molar Refractivity
60.3851
Polarizability
22.93094
Polar Surface Area
66.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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