Molecule

ID:57219

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2
InChIKey
ADLULGOPZPFWPA-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(cc1)Cn1cccn1
Isomeric Smiles
n1(nccc1)Cc1ccc(cc1)CO
Calculated Properties
JChem
Acid pKa
15.024249
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.358106
LogD (pH = 7.4)
1.3582276
Log P
1.3582293
Molar Refractivity
66.3899
Polarizability
20.942938
Polar Surface Area
38.05
Rotatable Bonds
3
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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