Molecule
ID:121422
General Information
Molecular Formula
C₁₈H₁₉NO₅
Molecular Mass
329.34716
Exact Mass
329.12632271
Charge
0
InChI
InChI=1S/C18H19NO5/c1-10(11-3-5-12(23-2)6-4-11)19-9-18-8-7-13(24-18)14(17(21)22)15(18)16(19)20/h3-8,10,13-15H,9H2,1-2H3,(H,21,22)
InChIKey
REKWHZMALYIKHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)C
Isomeric Smiles
C12C(=O)N(CC31OC(C2C(=O)O)C=C3)C(c1ccc(cc1)OC)C
Calculated Properties
JChem
Acid pKa
4.0095563
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.36140314
LogD (pH = 7.4)
-2.014657
Log P
1.1389059
Molar Refractivity
85.4461
Polarizability
33.138893
Polar Surface Area
76.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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