Molecule

ID:128999

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₅
Molecular Mass
317.33646
Exact Mass
317.12632271
Charge
0
InChI
InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3
InChIKey
VABYUUZNAVQNPG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC
Isomeric Smiles
O=C1C=CCCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
Calculated Properties
JChem
Acid pKa
17.765062
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7378093
LogD (pH = 7.4)
1.7378093
Log P
1.7378093
Molar Refractivity
87.3239
Polarizability
32.78375
Polar Surface Area
65.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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