Molecule

ID:104872

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₅
Molecular Mass
292.28724
Exact Mass
292.10592162
Charge
0
InChI
InChI=1S/C10H12N2O.C4H4O4/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;5-3(6)1-2-4(7)8/h1-2,5-6,12-13H,3-4,11H2;1-2H,(H,5,6)(H,7,8)
InChIKey
LTEXAUVYLLADEB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.NCCc1c[nH]c2c1cc(O)cc2
Isomeric Smiles
NCCc1c[nH]c2c1cc(O)cc2.OC(=O)/C=C/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
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation