Molecule

ID:45713

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c13-10(12-7-6-11(14)15)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKey
WNJWSYAIZWDHMN-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1ccccc1)NCCC(=O)O
Isomeric Smiles
C(=O)(CCNC(=O)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.393935
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3944585
LogD (pH = 7.4)
-2.149947
Log P
0.7427236
Molar Refractivity
54.8685
Polarizability
21.274513
Polar Surface Area
66.4
Rotatable Bonds
5
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
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Molecule Details
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References
Bioactivity
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