Molecule

ID:33762

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c1-7-10(8(2)18-13-7)6-16-5-9-3-4-11(17-9)12(14)15/h3-4H,5-6H2,1-2H3,(H,14,15)
InChIKey
KEZIXDPQOKVUHD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)COCc1c(C)noc1C
Isomeric Smiles
c1(c(onc1C)C)COCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1209579
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4523383
LogD (pH = 7.4)
-2.5528202
Log P
0.7751306
Molar Refractivity
62.9455
Polarizability
23.158812
Polar Surface Area
85.7
Rotatable Bonds
5
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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