Molecule

ID:44395

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₅
Molecular Mass
211.22266
Exact Mass
211.08579531
Charge
0
InChI
InChI=1S/C11H9N5/c12-10-7-4-5-9(14-11(7)16-15-10)8-3-1-2-6-13-8/h1-6H,(H3,12,14,15,16)
InChIKey
VVXURMFOCVXBHS-UHFFFAOYSA-N
Canonic Smiles
Nc1n[nH]c2c1ccc(n2)c1ccccn1
Isomeric Smiles
c12c(c(n[nH]2)N)ccc(n1)c1ncccc1
Calculated Properties
JChem
Acid pKa
14.591624
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4104282
LogD (pH = 7.4)
1.4128515
Log P
1.4128824
Molar Refractivity
61.118
Polarizability
24.294882
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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