Molecule

ID:77419

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)11(15)12-6-5-10(13)14/h2-4,7H,5-6H2,1H3,(H,12,15)(H,13,14)
InChIKey
NBRIQMGRSUGDRU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)c1cccc(c1)C
Isomeric Smiles
O=C(c1cc(ccc1)C)NCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2488265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.003382087
LogD (pH = 7.4)
-1.7236739
Log P
1.2759796
Molar Refractivity
55.8583
Polarizability
20.991257
Polar Surface Area
66.4
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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