Molecule

ID:39199

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c1-2-17(22)18(19(23)24)21-20(25)26-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-18,22H,2,11H2,1H3,(H,21,25)(H,23,24)
InChIKey
VSKJOSVYDOHRGI-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)O
Isomeric Smiles
C(C(CC)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7226636
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.1605943
LogD (pH = 7.4)
-0.35869572
Log P
2.9375045
Molar Refractivity
95.0636
Polarizability
38.29855
Polar Surface Area
95.86
Rotatable Bonds
7
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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