Molecule
ID:119554
General Information
Molecular Formula
C₁₉H₂₁NO₆
Molecular Mass
359.37314
Exact Mass
359.1368874
Charge
0
InChI
InChI=1S/C19H21NO6/c1-24-12-4-3-11(9-14(12)25-2)6-8-20-10-19-7-5-13(26-19)15(18(22)23)16(19)17(20)21/h3-5,7,9,13,15-16H,6,8,10H2,1-2H3,(H,22,23)/t13-,15?,16?,19-/m1/s1
InChIKey
FVDHBXQOSUJIFW-BECUHMJXSA-N
Canonic Smiles
COc1cc(CCN2C[C@@]34C(C2=O)C([C@@H](O4)C=C3)C(=O)O)ccc1OC
Isomeric Smiles
C12[C@]3(O[C@H](C2C(=O)O)C=C3)CN(C1=O)CCc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.8924117
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.75968975
LogD (pH = 7.4)
-2.3641746
Log P
0.8533208
Molar Refractivity
92.2455
Polarizability
35.68828
Polar Surface Area
85.3
Rotatable Bonds
6
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
No Data Available
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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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