Molecule

ID:83233

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Cl₂N₃O₃S
Molecular Mass
394.23196
Exact Mass
392.97416752
Charge
0
InChI
InChI=1S/C16H9Cl2N3O3S/c17-12-4-2-1-3-11(12)14-13(15(18)20-25-14)16(22)19-9-5-7-10(8-6-9)21(23)24/h1-8H,(H,19,22)
InChIKey
NCLZFMFNWIXYBW-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(Cl)nsc1c1ccccc1Cl)Nc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
s1c(c(C(=O)Nc2ccc(cc2)[N+](=O)[O-])c(n1)Cl)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
9.058192
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.0468116
LogD (pH = 7.4)
5.037964
Log P
5.046926
Molar Refractivity
100.4484
Polarizability
37.477043
Polar Surface Area
87.81
Rotatable Bonds
4
Lipinski's Rule of Five
false
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