Molecule

ID:113518

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c11-4-7(12)5-13-8-1-2-9-10(3-8)15-6-14-9/h1-3,7,12H,4-6,11H2
InChIKey
MBLWJNKJEZAIHU-UHFFFAOYSA-N
Canonic Smiles
NCC(COc1ccc2c(c1)OCO2)O
Isomeric Smiles
c12cc(OCC(O)CN)ccc1OCO2
Calculated Properties
JChem
Acid pKa
14.095946
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.9559715
LogD (pH = 7.4)
-1.881381
Log P
0.011489267
Molar Refractivity
52.2004
Polarizability
21.179304
Polar Surface Area
73.94
Rotatable Bonds
4
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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