Molecule
ID:82285
General Information
Molecular Formula
C₂₀H₁₂Cl₂N₂O₃S
Molecular Mass
431.29188
Exact Mass
429.99456861
Charge
0
InChI
InChI=1S/C20H12Cl2N2O3S/c21-15-7-4-13(11-16(15)22)5-8-18(25)14-6-9-19(17(12-14)24(26)27)28-20-3-1-2-10-23-20/h1-12H
InChIKey
KSBYPNSCAAKEAS-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)[N+](=O)[O-])Sc1ccccn1)/C=C/c1ccc(c(c1)Cl)Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Sc1ncccc1)C(=O)/C=C/c1ccc(c(c1)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
16.337477
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
6.6033792
LogD (pH = 7.4)
6.6039267
Log P
6.6039333
Molar Refractivity
114.652
Polarizability
42.73436
Polar Surface Area
75.78
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...