Molecule
ID:51917
General Information
Molecular Formula
C₁₀H₁₁NO₂
Molecular Mass
177.19984
Exact Mass
177.0789786
Charge
0
InChI
InChI=1S/C10H11NO2/c12-10-8-13-7-6-11(10)9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
SIWXCJHUZAEIAE-UHFFFAOYSA-N
Canonic Smiles
O=C1COCCN1c1ccccc1
Isomeric Smiles
N1(C(=O)COCC1)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.857606
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.7293758
LogD (pH = 7.4)
0.7293758
Log P
0.7293758
Molar Refractivity
48.5213
Polarizability
18.854998
Polar Surface Area
29.54
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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