Molecule

ID:33267

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-7-4-2-3-5-8(7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey
DYPOHVRBXIPFIK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNc1ccccc1C
Isomeric Smiles
N(c1c(C)cccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.8428078
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.2885064
LogD (pH = 7.4)
-1.2578237
Log P
0.5642807
Molar Refractivity
47.3776
Polarizability
17.431837
Polar Surface Area
49.33
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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