Molecule

ID:33255

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c14-7-2-1-6-11(15)13-10-5-3-4-9(8-10)12(16)17/h3-5,8,14H,1-2,6-7H2,(H,13,15)(H,16,17)
InChIKey
DJBGKIXPSOSKBR-UHFFFAOYSA-N
Canonic Smiles
OCCCCC(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(NC(=O)CCCCO)ccc1)O
Calculated Properties
JChem
Acid pKa
3.9196694
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.56520927
LogD (pH = 7.4)
-2.1817849
Log P
1.0215336
Molar Refractivity
63.9348
Polarizability
23.725859
Polar Surface Area
86.63
Rotatable Bonds
6
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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