Molecule

ID:112910

General Information
Structure
Molecular Formula
C₁₀H₅ClN₂O₄
Molecular Mass
252.6107
Exact Mass
251.99378433
Charge
0
InChI
InChI=1S/C10H5ClN2O4/c11-7-2-1-6(5-8(7)13(16)17)12-9(14)3-4-10(12)15/h1-5H
InChIKey
DMLNDCQNBCAVPN-UHFFFAOYSA-N
Canonic Smiles
O=C1C=CC(=O)N1c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
N1(c2cc([N+](=O)[O-])c(cc2)Cl)C(=O)C=CC1=O
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7897596
LogD (pH = 7.4)
1.7897605
Log P
1.7897605
Molar Refractivity
60.1552
Polarizability
21.948542
Polar Surface Area
83.2
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