Molecule

ID:84835

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₄
Molecular Mass
261.2732
Exact Mass
261.10010797
Charge
0
InChI
InChI=1S/C14H15NO4/c1-3-15(4-2)10-6-5-9-7-11(13(16)17)14(18)19-12(9)8-10/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKey
WHCPTFFIERCDSB-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)O)CC
Isomeric Smiles
o1c(=O)c(cc2ccc(cc12)N(CC)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.064465
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.031518575
LogD (pH = 7.4)
-1.2375402
Log P
0.9503344
Molar Refractivity
71.5487
Polarizability
26.58453
Polar Surface Area
66.84
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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