Molecule

ID:42668

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉NO₄
Molecular Mass
313.34776
Exact Mass
313.13140809
Charge
0
InChI
InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)16(11-17(20)21)19-18(22)23-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)
InChIKey
WBZAYRKYQNSAIP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(cc1)C)NC(=O)OCc1ccccc1
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1ccc(cc1)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
4.2993855
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.324691
LogD (pH = 7.4)
0.58636856
Log P
3.5498097
Molar Refractivity
85.7068
Polarizability
33.30368
Polar Surface Area
75.63
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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