Molecule

ID:66428

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-9-12-6-7-13(9)11-5-3-2-4-10(11)8-14/h2-7,14H,8H2,1H3
InChIKey
ISTAEQZMUZJXTF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1n1ccnc1C
Isomeric Smiles
C(O)c1c(cccc1)n1c(ncc1)C
Calculated Properties
JChem
Acid pKa
15.160594
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.38863337
LogD (pH = 7.4)
0.5692318
Log P
0.7084
Molar Refractivity
65.263
Polarizability
21.64252
Polar Surface Area
38.05
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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