Molecule
ID:119492
General Information
Molecular Formula
C₁₈H₁₉NO₄
Molecular Mass
313.34776
Exact Mass
313.13140809
Charge
0
InChI
InChI=1S/C18H19NO4/c1-10(2)11-3-5-12(6-4-11)19-9-18-8-7-13(23-18)14(17(21)22)15(18)16(19)20/h3-8,10,13-15H,9H2,1-2H3,(H,21,22)/t13-,14?,15?,18-/m1/s1
InChIKey
GSGREUANUSWPFE-SEVFCGSRSA-N
Canonic Smiles
CC(c1ccc(cc1)N1C[C@@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)O)C
Isomeric Smiles
C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
3.9029844
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4556777
LogD (pH = 7.4)
-1.1535503
Log P
2.0584967
Molar Refractivity
83.9199
Polarizability
32.345978
Polar Surface Area
66.84
Rotatable Bonds
3
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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