Molecule

ID:109441

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁N₃O₃
Molecular Mass
293.27684
Exact Mass
293.08004123
Charge
0
InChI
InChI=1S/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,20H
InChIKey
MDLLSWJQIIAUQU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(c2c1cccc2)O
Isomeric Smiles
Oc1ccc(/N=N/c2ccc(cc2)[N+](=O)[O-])c2c1cccc2
Calculated Properties
JChem
Acid pKa
7.812749
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.0029397
LogD (pH = 7.4)
4.864218
Log P
5.005035
Molar Refractivity
85.1286
Polarizability
31.52767
Polar Surface Area
88.09
Rotatable Bonds
3
Lipinski's Rule of Five
false
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