Molecule

ID:12672

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₅
Molecular Mass
315.32058
Exact Mass
315.11067265
Charge
0
InChI
InChI=1S/C17H17NO5/c1-21-14-6-4-13(5-7-14)18-17(20)11-23-15-8-3-12(10-19)9-16(15)22-2/h3-10H,11H2,1-2H3,(H,18,20)
InChIKey
NPRXEMVBOBVOCD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)COc1ccc(cc1OC)C=O
Isomeric Smiles
c1c(ccc(c1)NC(=O)COc1c(cc(cc1)C=O)OC)OC
Calculated Properties
JChem
Acid pKa
12.70623
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1250196
LogD (pH = 7.4)
2.1250174
Log P
2.1250196
Molar Refractivity
86.3935
Polarizability
32.432137
Polar Surface Area
73.86
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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