Molecule

ID:38758

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅NO₆
Molecular Mass
411.4477
Exact Mass
411.16818753
Charge
0
InChI
InChI=1S/C23H25NO6/c25-21(26)13-3-1-2-12-20(22(27)28)24-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,1-3,12-14H2,(H,24,29)(H,25,26)(H,27,28)
InChIKey
IMAOCPQKEUWDNC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(CCCCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5701697
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.8989153
LogD (pH = 7.4)
-2.3152502
Log P
4.025872
Molar Refractivity
109.1705
Polarizability
43.722622
Polar Surface Area
112.93
Rotatable Bonds
11
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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