Molecule

ID:35175

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₅
Molecular Mass
255.26708
Exact Mass
255.11067265
Charge
0
InChI
InChI=1S/C12H17NO5/c1-16-9-4-7(8(13)6-11(14)15)5-10(17-2)12(9)18-3/h4-5,8H,6,13H2,1-3H3,(H,14,15)
InChIKey
UMIWUEOAUPOOEJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(CC(=O)O)N
Isomeric Smiles
c1(c(cc(cc1OC)C(CC(=O)O)N)OC)OC
Calculated Properties
JChem
Acid pKa
3.2468572
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.8637968
LogD (pH = 7.4)
-1.8637981
Log P
-1.8624808
Molar Refractivity
64.3752
Polarizability
25.502499
Polar Surface Area
91.01
Rotatable Bonds
6
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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