Molecule

ID:35268

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁NO₅
Molecular Mass
343.37374
Exact Mass
343.14197278
Charge
0
InChI
InChI=1S/C19H21NO5/c1-23-15-7-3-5-13(9-15)17-11-20(12-18(21)22)10-14-6-4-8-16(24-2)19(14)25-17/h3-9,17H,10-12H2,1-2H3,(H,21,22)
InChIKey
ITFUWNGLFHZZSX-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)C1CN(CC(=O)O)Cc2c(O1)c(OC)ccc2
Isomeric Smiles
O1c2c(CN(CC1c1cc(OC)ccc1)CC(=O)O)cccc2OC
Calculated Properties
JChem
Acid pKa
1.0415263
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.19252512
LogD (pH = 7.4)
-0.24682449
Log P
-0.19203472
Molar Refractivity
92.3887
Polarizability
36.154537
Polar Surface Area
68.23
Rotatable Bonds
5
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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