Molecule

ID:40069

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₄
Molecular Mass
263.28908
Exact Mass
263.11575803
Charge
0
InChI
InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
InChIKey
URTPNQRAHXRPMP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)C(=O)O)OCc1ccccc1
Isomeric Smiles
C(=O)(N1CCC(C(=O)O)CC1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.042749
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36545387
LogD (pH = 7.4)
-1.3001003
Log P
1.8339387
Molar Refractivity
68.8774
Polarizability
26.778088
Polar Surface Area
66.84
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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