Molecule

ID:92001

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c1-9-7-13(12-11-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKey
PYXAJAYFLQNQLW-UHFFFAOYSA-N
Canonic Smiles
Cc1nnn(c1)Cc1ccccc1
Isomeric Smiles
n1nc(cn1Cc1ccccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.876068
LogD (pH = 7.4)
1.8760732
Log P
1.8760734
Molar Refractivity
62.5225
Polarizability
19.37723
Polar Surface Area
30.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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