Molecule

ID:6347

General Information
Structure
Molecular Formula
C₁₂H₁₁NO₄
Molecular Mass
233.22004
Exact Mass
233.06880784
Charge
0
InChI
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3
InChIKey
DPXXJCMMMXZVSW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(=O)n(c2c1ccc1c2OCO1)C
Isomeric Smiles
O=c1n(C)c2c3c(OCO3)ccc2c(c1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.44372237
LogD (pH = 7.4)
0.44372237
Log P
0.44372237
Molar Refractivity
60.8055
Polarizability
23.028824
Polar Surface Area
48.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.34
LOG S
-1.63
Solubility (Water)
5.50e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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