Molecule

ID:39447

General Information
Structure
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
311.33188
Exact Mass
311.11575803
Charge
0
InChI
InChI=1S/C18H17NO4/c20-17(21)9-10-19-18(22)23-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16H,9-11H2,(H,19,22)(H,20,21)
InChIKey
LINBWYYLPWJQHE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCNC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CNC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1591187
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.356116
LogD (pH = 7.4)
-0.3472862
Log P
2.7135656
Molar Refractivity
84.7826
Polarizability
33.993576
Polar Surface Area
75.63
Rotatable Bonds
6
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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