Molecule

ID:133138

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆Cl₃N₃O₃S
Molecular Mass
460.76194
Exact Mass
458.99779543
Charge
0
InChI
InChI=1S/C18H15Cl3N2S.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)
InChIKey
CRKGMGQUHDNAPB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1.[O-][N+](=O)O
Isomeric Smiles
c1cc(ccc1CSC(Cn1ccnc1)c1ccc(cc1Cl)Cl)Cl.[N+](=O)(O)[O-]
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.5304832
LogD (pH = 7.4)
5.9948373
Log P
6.062066
Molar Refractivity
104.3666
Polarizability
40.44474
Polar Surface Area
17.82
Rotatable Bonds
6
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation