Molecule

ID:39280

General Information
Structure
Molecular Formula
C₂₄H₂₁NO₄
Molecular Mass
387.42784
Exact Mass
387.14705816
Charge
0
InChI
InChI=1S/C24H21NO4/c26-23(27)14-11-16-9-12-17(13-10-16)25-24(28)29-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12-13,22H,11,14-15H2,(H,25,28)(H,26,27)
InChIKey
KPJLWYDRVBUVDL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(ccc(c1)CCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9780436
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.567882
LogD (pH = 7.4)
1.926926
Log P
5.098455
Molar Refractivity
111.4656
Polarizability
43.584232
Polar Surface Area
75.63
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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