Molecule

ID:9949

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₂
Molecular Mass
191.22642
Exact Mass
191.09462866
Charge
0
InChI
InChI=1S/C11H13NO2/c1-12(2)10-6-3-9(4-7-10)5-8-11(13)14/h3-8H,1-2H3,(H,13,14)/b8-5+
InChIKey
CQNPVMCASGWEHM-VMPITWQZSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=C/C(=O)O)C
Isomeric Smiles
CN(C)c1ccc(cc1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.7400382
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0729002
LogD (pH = 7.4)
-0.40019402
Log P
1.2071251
Molar Refractivity
57.4885
Polarizability
21.01192
Polar Surface Area
40.54
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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