Molecule

ID:68934

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NO₅
Molecular Mass
329.34716
Exact Mass
329.12632271
Charge
0
InChI
InChI=1S/C18H17NO4.H2O/c1-19(10-17(20)21)18(22)23-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;/h2-9,16H,10-11H2,1H3,(H,20,21);1H2
InChIKey
CUJSWOOWOONPRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(C(=O)OCC1c2ccccc2c2c1cccc2)C.O
Isomeric Smiles
C(=O)(CN(C)C(=O)OCC1c2ccccc2c2ccccc12)O.O
Calculated Properties
JChem
Acid pKa
3.784441
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9830046
LogD (pH = 7.4)
-0.5692298
Log P
2.700229
Molar Refractivity
84.9799
Polarizability
33.993576
Polar Surface Area
66.84
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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