Molecule

ID:23626

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₅
Molecular Mass
315.32058
Exact Mass
315.11067265
Charge
0
InChI
InChI=1S/C17H17NO5/c1-22-9-10-23-13-6-4-5-12(11-13)18-16(19)14-7-2-3-8-15(14)17(20)21/h2-8,11H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKey
PVHBIRPQLGHSRF-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)NC(=O)c1ccccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(C(=O)O)cccc1)Nc1cc(OCCOC)ccc1
Calculated Properties
JChem
Acid pKa
2.9102807
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.025539704
LogD (pH = 7.4)
-0.96627706
Log P
2.5180666
Molar Refractivity
86.3544
Polarizability
32.185867
Polar Surface Area
84.86
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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