Molecule

ID:4154

General Information
Structure
Molecular Formula
C₁₇H₁₅ClN₄O₅S
Molecular Mass
422.8428
Exact Mass
422.04516828
Charge
0
InChI
InChI=1S/C17H15ClN4O5S/c18-13-5-11(14(23)6-15(13)24)16-12(8-21-22-16)17(25)20-7-9-1-3-10(4-2-9)28(19,26)27/h1-6,8,23-24H,7H2,(H,20,25)(H,21,22)(H2,19,26,27)
InChIKey
OOHYJGNSESWEFT-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)NCc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
Clc1c(cc(O)c(c1)c1[nH]ncc1C(=O)NCc1ccc(cc1)S(=O)(=O)N)O
Calculated Properties
JChem
Acid pKa
7.5438747
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
1.242512
LogD (pH = 7.4)
0.99009126
Log P
1.2463906
Molar Refractivity
104.2713
Polarizability
40.81333
Polar Surface Area
158.4
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.99
LOG S
-3.95
Solubility (Water)
4.73e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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