Molecule

ID:34377

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃
Molecular Mass
173.21444
Exact Mass
173.09529737
Charge
0
InChI
InChI=1S/C10H11N3/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3,(H,12,13)
InChIKey
PXHOKIKYPZXSKW-UHFFFAOYSA-N
Canonic Smiles
Nc1c(C)[nH]nc1c1ccccc1
Isomeric Smiles
[nH]1c(c(c(n1)c1ccccc1)N)C
Calculated Properties
JChem
Acid pKa
17.426893
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.146657
LogD (pH = 7.4)
1.147095
Log P
1.1471006
Molar Refractivity
54.051
Polarizability
21.01342
Polar Surface Area
54.7
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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