Molecule

ID:106934

General Information
Structure
Molecular Formula
C₁₄H₉N₃O₄
Molecular Mass
283.23896
Exact Mass
283.05930578
Charge
0
InChI
InChI=1S/C14H9N3O4/c15-7-4-5-8(16)12-11(7)13(18)6-2-1-3-9(17(20)21)10(6)14(12)19/h1-5H,15-16H2
InChIKey
SDICTISQCKLMEB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1[N+](=O)[O-])N
Isomeric Smiles
Nc1c2C(=O)c3c(C(=O)c2c(N)cc1)c(ccc3)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.4982498
LogD (pH = 7.4)
2.5008056
Log P
2.5008383
Molar Refractivity
77.8765
Polarizability
27.503069
Polar Surface Area
132.0
Rotatable Bonds
1
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