Molecule

ID:86317

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉NO₄
Molecular Mass
243.21486
Exact Mass
243.05315777
Charge
0
InChI
InChI=1S/C13H9NO4/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H
InChIKey
IHVZZXXTLZVZKT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccco1
Isomeric Smiles
[N+](=O)(c1ccc(cc1)C(=O)/C=C/c1ccco1)[O-]
Calculated Properties
JChem
Acid pKa
14.558336
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.890556
LogD (pH = 7.4)
2.890556
Log P
2.890556
Molar Refractivity
66.5926
Polarizability
24.088238
Polar Surface Area
76.03
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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