Molecule

ID:71098

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Cl₂N₃O₄
Molecular Mass
352.12908
Exact Mass
350.98136108
Charge
0
InChI
InChI=1S/C14H7Cl2N3O4/c15-9-3-6(4-10(16)13(9)20)17-12-8-5-7(19(22)23)1-2-11(8)18-14(12)21/h1-5,20H,(H,17,18,21)
InChIKey
QNDTTXKNSMDCBN-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(/C/1=N/c1cc(Cl)c(c(c1)Cl)O)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
N1C(=O)/C(=N\c2cc(c(c(c2)Cl)O)Cl)/c2cc(ccc12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.702426
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.7485783
LogD (pH = 7.4)
2.4014552
Log P
3.9578104
Molar Refractivity
88.1358
Polarizability
31.222837
Polar Surface Area
107.51
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