Molecule

ID:41195

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NO₅
Molecular Mass
355.38444
Exact Mass
355.14197278
Charge
0
InChI
InChI=1S/C20H21NO5/c1-3-26-17-9-8-13(10-18(17)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24/h4-10,16H,3,11-12H2,1-2H3,(H,22,23)
InChIKey
WZEKARMABXOCRW-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)C(N1Cc2c(C1=O)cccc2)CC(=O)O
Isomeric Smiles
N1(C(=O)c2c(C1)cccc2)C(CC(=O)O)c1cc(c(cc1)OCC)OC
Calculated Properties
JChem
Acid pKa
3.8021128
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.8630062
LogD (pH = 7.4)
-0.69824666
Log P
2.563167
Molar Refractivity
96.2262
Polarizability
36.79774
Polar Surface Area
76.07
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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