Molecule

ID:134230

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₅
Molecular Mass
280.27654
Exact Mass
280.10592162
Charge
0
InChI
InChI=1S/C11H14N2O.C2H2O4/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11;3-1(4)2(5)6/h2-3,6-7,12-14H,4-5H2,1H3;(H,3,4)(H,5,6)
InChIKey
DYOZWAJOUTVNAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CNCCc1c[nH]c2c1cc(O)cc2
Isomeric Smiles
CNCCc1c[nH]c2c1cc(cc2)O.C(=O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
9.450406
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.610599
LogD (pH = 7.4)
-1.0300375
Log P
0.6882991
Molar Refractivity
57.1284
Polarizability
23.149506
Polar Surface Area
48.05
Rotatable Bonds
4
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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