Molecule

ID:4904

General Information
Structure
Molecular Formula
C₁₈H₁₅ClN₄O₄S
Molecular Mass
418.8541
Exact Mass
418.05025366
Charge
0
InChI
InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
InChIKey
QTFCKBFCXDAZIU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1Nc1ccnc(n1)Nc1cccc(c1)S(=O)(=O)C)OCO2
Isomeric Smiles
N(c1nccc(Nc2c3OCOc3ccc2Cl)n1)c1cccc(S(=O)(=O)C)c1
Calculated Properties
JChem
Acid pKa
12.29667
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
3.1490443
LogD (pH = 7.4)
3.268633
Log P
3.2704172
Molar Refractivity
104.5295
Polarizability
40.408794
Polar Surface Area
102.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.62
LOG S
-4.27
Solubility (Water)
2.22e-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