Molecule

ID:38834

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₇NO₄
Molecular Mass
359.37468
Exact Mass
359.11575803
Charge
0
InChI
InChI=1S/C22H17NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20H,13H2,(H,23,26)(H,24,25)
InChIKey
VFXDSSUGFNVDJP-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9121807
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0797641
LogD (pH = 7.4)
1.4664643
Log P
4.673721
Molar Refractivity
102.8132
Polarizability
39.86848
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation