Molecule

ID:101158

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-13-11(10(8-14)7-12-13)9-5-3-2-4-6-9/h2-7,14H,8H2,1H3
InChIKey
ZVGZXURABHDVPS-UHFFFAOYSA-N
Canonic Smiles
OCc1cnn(c1c1ccccc1)C
Isomeric Smiles
n1n(c(c(c1)CO)c1ccccc1)C
Calculated Properties
JChem
Acid pKa
14.74285
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2009205
LogD (pH = 7.4)
1.2009817
Log P
1.2009826
Molar Refractivity
66.791
Polarizability
22.321505
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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