Molecule

ID:38671

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄
Molecular Mass
353.41162
Exact Mass
353.16270822
Charge
0
InChI
InChI=1S/C21H23NO4/c1-2-3-12-19(20(23)24)22-21(25)26-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,2-3,12-13H2,1H3,(H,22,25)(H,23,24)
InChIKey
VCFCFPNRQDANPN-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CC)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.911652
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8625107
LogD (pH = 7.4)
1.2494445
Log P
4.456977
Molar Refractivity
98.3031
Polarizability
39.52138
Polar Surface Area
75.63
Rotatable Bonds
8
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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