Molecule

ID:19023

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-2-9-10(11(12)14-13-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H3,12,13,14)
InChIKey
CXZWOBWWNRMXCN-UHFFFAOYSA-N
Canonic Smiles
CCc1n[nH]c(c1c1ccccc1)N
Isomeric Smiles
c1(c([nH]nc1CC)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.802365
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.0013134
LogD (pH = 7.4)
2.0167263
Log P
2.0169263
Molar Refractivity
58.0537
Polarizability
22.87184
Polar Surface Area
54.7
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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