Molecule

ID:102735

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₅
Molecular Mass
266.24996
Exact Mass
266.09027156
Charge
0
InChI
InChI=1S/C10H12N2O.C2H2O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;3-1(4)2(5)6/h1-2,5-6,12-13H,3-4,11H2;(H,3,4)(H,5,6)
InChIKey
VTBOICJSERLVPD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCCc1c[nH]c2c1cc(O)cc2
Isomeric Smiles
NCCc1c[nH]c2c1cc(O)cc2.OC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
9.314034
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.8204005
LogD (pH = 7.4)
-1.0317981
Log P
0.481548
Molar Refractivity
52.3538
Polarizability
21.302618
Polar Surface Area
62.04
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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