Molecule

ID:38497

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅NO₄
Molecular Mass
367.4382
Exact Mass
367.17835829
Charge
0
InChI
InChI=1S/C22H25NO4/c1-2-3-4-13-20(21(24)25)23-22(26)27-14-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,19-20H,2-4,13-14H2,1H3,(H,23,26)(H,24,25)
InChIKey
DSEDZIUESKRBOW-UHFFFAOYSA-N
Canonic Smiles
CCCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCCCC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.959929
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3535562
LogD (pH = 7.4)
1.7199447
Log P
4.9015455
Molar Refractivity
102.9041
Polarizability
41.36471
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
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Molecule Details
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References
Bioactivity
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