Molecule

ID:17864

General Information
Structure
Molecular Formula
C₁₃H₁₅NO₄
Molecular Mass
249.2625
Exact Mass
249.10010797
Charge
0
InChI
InChI=1S/C13H15NO4/c15-12-5-2-6-14(12)7-8-18-11-4-1-3-10(9-11)13(16)17/h1,3-4,9H,2,5-8H2,(H,16,17)
InChIKey
QJGDJJVDJAYVKG-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1CCOc1cccc(c1)C(=O)O
Isomeric Smiles
N1(C(=O)CCC1)CCOc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.8382516
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.71956825
LogD (pH = 7.4)
-2.2987015
Log P
0.9456993
Molar Refractivity
64.963
Polarizability
24.90822
Polar Surface Area
66.84
Rotatable Bonds
5
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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