Molecule

ID:43137

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₄
Molecular Mass
193.15618
Exact Mass
193.03750771
Charge
0
InChI
InChI=1S/C9H7NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-4,11H,5H2
InChIKey
SAIWPSXAGFHMTA-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(o1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc2c1cc(o2)CO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.606905
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2250048
LogD (pH = 7.4)
1.2250044
Log P
1.2250048
Molar Refractivity
48.9172
Polarizability
19.051031
Polar Surface Area
79.19
Rotatable Bonds
2
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