Molecule

ID:45712

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-12(8-11(14)15)10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,14,15)
InChIKey
BJGKAXRKVQCKOA-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)Cc1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(N(CC(=O)O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.062384
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7203008
LogD (pH = 7.4)
-2.3928156
Log P
0.7293869
Molar Refractivity
55.0658
Polarizability
21.274511
Polar Surface Area
57.61
Rotatable Bonds
4
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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