Molecule

ID:129804

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₅NO₄
Molecular Mass
331.4061
Exact Mass
331.17835829
Charge
0
InChI
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
InChIKey
CXBMCYHAMVGWJQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2
Isomeric Smiles
O=C1C2=C(C(=O)N1COC(=O)C1C(C=C(C)C)C1(C)C)CCCC2
Calculated Properties
JChem
LogD (pH = 7.4)
3.09
LogD (pH = 5.5)
3.09
Log P
3.09
Rotatable Bonds
5
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.10
Polar Surface Area
63.68
Polarizability
36.06
Molar Refractivity
90.19
LOG S
-4.97
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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