Molecule

ID:58141

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c11-7-9-6-10(13-12-9)8-4-2-1-3-5-8/h1-6H,7,11H2,(H,12,13)
InChIKey
SZLBOMHYJMAXRA-UHFFFAOYSA-N
Canonic Smiles
NCc1cc([nH]n1)c1ccccc1
Isomeric Smiles
c1(ccccc1)c1[nH]nc(c1)CN
Calculated Properties
JChem
Acid pKa
13.336407
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5797203
LogD (pH = 7.4)
0.059173677
Log P
1.0518966
Molar Refractivity
52.7103
Polarizability
21.514618
Polar Surface Area
54.7
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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