Molecule

ID:711

General Information
Structure
Molecular Formula
C₁₁H₁₁NO₂
Molecular Mass
189.21054
Exact Mass
189.0789786
Charge
0
InChI
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKey
WLWFNJKHKGIJNW-UHFFFAOYSA-N
Canonic Smiles
CN1C(=O)CC(C1=O)c1ccccc1
Isomeric Smiles
O=C1N(C(=O)CC1c1ccccc1)C
Calculated Properties
Provided by Enamine
CLogP
0.94
H Donor
0
Polar Surface Area
37.38
Rotatable Bonds
1
JChem
Polar Surface Area
37.38
H Donor
0
H Acceptors
2
Rotatable Bonds
1
Lipinski's Rule of Five
true
Log P
0.91
LogD (pH = 5.5)
0.91
LogD (pH = 7.4)
0.91
Acid pKa
19.40
Molar Refractivity
51.85
Polarizability
20.09
LOG S
-1.65
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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