Molecule

ID:10878

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₆
Molecular Mass
319.30928
Exact Mass
319.10558727
Charge
0
InChI
InChI=1S/C16H17NO6/c1-21-12-6-5-10(8-14(12)22-2)11(9-15(18)19)17-16(20)13-4-3-7-23-13/h3-8,11H,9H2,1-2H3,(H,17,20)(H,18,19)
InChIKey
ITCRVQYXNASVEK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1OC)C(NC(=O)c1ccco1)CC(=O)O
Isomeric Smiles
C(=O)(NC(CC(=O)O)c1cc(c(cc1)OC)OC)c1occc1
Calculated Properties
JChem
Acid pKa
4.1195397
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.10340592
LogD (pH = 7.4)
-1.794852
Log P
1.2917025
Molar Refractivity
80.4172
Polarizability
30.808708
Polar Surface Area
98.0
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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