Molecule

ID:110574

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₄O₄
Molecular Mass
340.33334
Exact Mass
340.11715501
Charge
0
InChI
InChI=1S/C17H16N4O4/c1-11-8-9-14(15(10-11)21(24)25)19-20-16(12(2)22)17(23)18-13-6-4-3-5-7-13/h3-10,22H,1-2H3,(H,18,23)
InChIKey
QGNDAXYFYSPDKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])/N=N/C(=C(\O)/C)/C(=O)Nc1ccccc1
Isomeric Smiles
C/C(=C(/N=N/c1ccc(C)cc1[N+](=O)[O-])\C(=O)Nc1ccccc1)/O
Calculated Properties
JChem
Acid pKa
5.6179523
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.4135354
LogD (pH = 7.4)
1.8780069
Log P
3.6594934
Molar Refractivity
98.0227
Polarizability
34.20104
Polar Surface Area
119.87
Rotatable Bonds
5
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