Molecule
ID:35203
General Information
Molecular Formula
C₁₈H₂₁NO₅
Molecular Mass
331.36304
Exact Mass
331.14197278
Charge
0
InChI
InChI=1S/C18H21NO5/c1-4-24-18(22)15-11-16(13-5-7-14(23-3)8-6-13)19(12(15)2)10-9-17(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKey
WMVUJDSVGSAIGQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(n(c1C)CCC(=O)O)c1ccc(cc1)OC
Isomeric Smiles
c1(c(n(c(c1)c1ccc(cc1)OC)CCC(=O)O)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
3.9849274
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4372454
LogD (pH = 7.4)
-0.20644793
Log P
2.9612036
Molar Refractivity
89.898
Polarizability
35.555058
Polar Surface Area
77.76
Rotatable Bonds
8
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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