Molecule

ID:4905

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆ClN₅O₄S
Molecular Mass
433.86874
Exact Mass
433.0611527
Charge
0
InChI
InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
InChIKey
KQGTYXRWSIBDOZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)NS(=O)(=O)C)OCO2
Isomeric Smiles
N(c1nccc(Nc2c3OCOc3ccc2Cl)n1)c1cccc(NS(=O)(=O)C)c1
Calculated Properties
JChem
Acid pKa
9.9040165
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
2.6813872
LogD (pH = 7.4)
2.8002565
Log P
2.803248
Molar Refractivity
107.2091
Polarizability
41.59681
Polar Surface Area
114.47
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.75
LOG S
-4.03
Solubility (Water)
4.02e-02 g/l
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
References
Bioactivity
Navigation