Molecule

ID:61391

General Information
Structure
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h1-7,14H,8-9H2
InChIKey
SGIKRGDBBXWNRI-UHFFFAOYSA-N
Canonic Smiles
OCc1nccn1Cc1ccccc1
Isomeric Smiles
n1(c(ncc1)CO)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.999502
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.73839515
LogD (pH = 7.4)
1.1004356
Log P
1.1087416
Molar Refractivity
54.665
Polarizability
20.953217
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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