Molecule

ID:76567

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₆
Molecular Mass
255.22402
Exact Mass
255.07428714
Charge
0
InChI
InChI=1S/C11H13NO6/c13-8-2-1-7(9(14)3-8)4-12(5-10(15)16)6-11(17)18/h1-3,13-14H,4-6H2,(H,15,16)(H,17,18)
InChIKey
RUJCPBLFBWDYRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(Cc1ccc(cc1O)O)CC(=O)O
Isomeric Smiles
N(Cc1c(cc(cc1)O)O)(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.179683
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.9457994
LogD (pH = 7.4)
-6.1378627
Log P
-2.7431464
Molar Refractivity
60.7317
Polarizability
23.461315
Polar Surface Area
118.3
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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