Molecule

ID:61448

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-6,8H
InChIKey
AXZKOZLDEWIJPX-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccc(cc1)[N+](=O)[O-])C=O
Isomeric Smiles
c1c(ccc(c1)C(C=O)C=O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-0.8255231
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-2.2304401
LogD (pH = 7.4)
-2.23076
Log P
0.9684247
Molar Refractivity
49.1312
Polarizability
17.942366
Polar Surface Area
79.96
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
暂无数据
点击上传数据
References
Bioactivity
Navigation