Molecule

ID:4171

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄Cl₂N₄O₃S
Molecular Mass
461.32116
Exact Mass
460.01636669
Charge
0
InChI
InChI=1S/C20H14Cl2N4O3S/c21-15-2-1-3-16(22)19(15)20(27)12-4-9-18-25-17(11-26(18)10-12)24-13-5-7-14(8-6-13)30(23,28)29/h1-11,24H,(H2,23,28,29)
InChIKey
UQAWGIKJINAKIZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1C(=O)c1ccc2n(c1)cc(n2)Nc1ccc(cc1)S(=O)(=O)N)Cl
Isomeric Smiles
c1(cn2c(cc1)nc(c2)Nc1ccc(S(=O)(=O)N)cc1)C(=O)c1c(cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
10.745753
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.911025
LogD (pH = 7.4)
4.0648413
Log P
4.0674057
Molar Refractivity
117.0791
Polarizability
44.78408
Polar Surface Area
106.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.57
LOG S
-5.67
Solubility (Water)
9.96e-04 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
Molecule Details
References
Bioactivity
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