Molecule

ID:62301

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c1-18-11-4-2-3-9(7-11)12(15)14-6-5-10(8-14)13(16)17/h2-4,7,10H,5-6,8H2,1H3,(H,16,17)
InChIKey
MKFKCCLAKJYLRM-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C(=O)N1CCC(C1)C(=O)O
Isomeric Smiles
N1(C(=O)c2cc(OC)ccc2)CC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.700919
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.89993125
LogD (pH = 7.4)
-2.4070983
Log P
0.8980164
Molar Refractivity
65.0199
Polarizability
24.726873
Polar Surface Area
66.84
Rotatable Bonds
3
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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