Molecule
ID:21785
General Information
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
InChIKey
GFVMZKFJMYHDNM-UHFFFAOYSA-N
Canonic Smiles
O=C(CCC(=O)O)NCc1ccccc1
Isomeric Smiles
C(=O)(NCc1ccccc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.392904
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.39541143
LogD (pH = 7.4)
-2.1507397
Log P
0.7427236
Molar Refractivity
54.8685
Polarizability
21.273605
Polar Surface Area
66.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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