Molecule

ID:109684

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₅
Molecular Mass
213.18734
Exact Mass
213.06372246
Charge
0
InChI
InChI=1S/C9H11NO5/c11-2-1-10-9(15)5-3-6(12)8(14)7(13)4-5/h3-4,11-14H,1-2H2,(H,10,15)
InChIKey
PRNWTKPIVXQWJO-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1cc(O)c(c(c1)O)O
Isomeric Smiles
OCCNC(=O)c1cc(O)c(O)c(O)c1
Calculated Properties
JChem
Acid pKa
8.0264635
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-0.55451626
LogD (pH = 7.4)
-0.64462006
Log P
-0.5532358
Molar Refractivity
52.2681
Polarizability
19.436802
Polar Surface Area
110.02
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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