Molecule

ID:38640

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24)
InChIKey
FPCPONSZWYDXRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.190474
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.5636592
LogD (pH = 7.4)
0.8514486
Log P
3.891364
Molar Refractivity
98.7396
Polarizability
39.52138
Polar Surface Area
75.63
Rotatable Bonds
9
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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