Molecule

ID:56127

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₅
Molecular Mass
259.21426
Exact Mass
259.04807239
Charge
0
InChI
InChI=1S/C13H9NO5/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)
InChIKey
XTVBFFGZCMYUJX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Oc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc(C(=O)O)ccc1Oc1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.2983913
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.845051
LogD (pH = 7.4)
0.10693593
Log P
3.0711
Molar Refractivity
65.8755
Polarizability
24.903582
Polar Surface Area
89.67
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