Molecule

ID:92576

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c14-8-11-3-1-2-10(6-11)7-13-5-4-12-9-13/h1-6,9,14H,7-8H2
InChIKey
TXQZIKDWFOLTSC-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)Cn1cncc1
Isomeric Smiles
n1cn(cc1)Cc1cc(ccc1)CO
Calculated Properties
JChem
Acid pKa
15.019621
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.50741196
LogD (pH = 7.4)
0.97201097
Log P
1.0355752
Molar Refractivity
55.338
Polarizability
20.95018
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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