Molecule

ID:116905

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-9-3-1-7(2-4-9)8-5-10(13)11-6-8/h1-4,8,12H,5-6H2,(H,11,13)
InChIKey
CILOYCYHUWAHRB-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(C1)c1ccc(cc1)O
Isomeric Smiles
N1C(=O)CC(c2ccc(cc2)O)C1
Calculated Properties
JChem
Acid pKa
9.500614
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.615559
LogD (pH = 7.4)
0.6121909
Log P
0.6156022
Molar Refractivity
48.8054
Polarizability
18.778826
Polar Surface Area
49.33
Rotatable Bonds
1
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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