Molecule

ID:71552

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₇
Molecular Mass
399.39394
Exact Mass
399.13180202
Charge
0
InChI
InChI=1S/C21H21NO7/c1-28-17-11-7-14(8-12-17)18(23)13-29-21(27)15-5-9-16(10-6-15)22-19(24)3-2-4-20(25)26/h5-12H,2-4,13H2,1H3,(H,22,24)(H,25,26)
InChIKey
XYYXILGFQAJHEK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)NC(=O)CCCC(=O)O
Isomeric Smiles
c1c(ccc(c1)C(=O)OCC(=O)c1ccc(cc1)OC)NC(=O)CCCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9039466
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.95652413
LogD (pH = 7.4)
-0.6531327
Log P
2.5584157
Molar Refractivity
104.8055
Polarizability
39.74397
Polar Surface Area
119.0
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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