Molecule

ID:85358

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₂N₅O₃
Molecular Mass
392.19624
Exact Mass
391.0238946
Charge
0
InChI
InChI=1S/C16H11Cl2N5O3/c1-9-2-3-11(6-13(9)18)16-19-21-22(20-16)8-15(24)10-4-5-12(17)14(7-10)23(25)26/h2-7H,8H2,1H3
InChIKey
SXQDWVBTHSOGFN-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Cn1nnc(n1)c1ccc(c(c1)Cl)C
Isomeric Smiles
n1(nc(c2ccc(c(c2)Cl)C)nn1)CC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
13.809735
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.9279146
LogD (pH = 7.4)
4.927914
Log P
4.9279146
Molar Refractivity
120.5134
Polarizability
36.519623
Polar Surface Area
106.49
Rotatable Bonds
5
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