Molecule

ID:6113

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₀Cl₂N₄O₂S
Molecular Mass
451.3694
Exact Mass
450.06840226
Charge
0
InChI
InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChIKey
YQXCVAGCMNFUMQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)OCc1nc(c(n1Cc1ccncc1)Sc1cc(Cl)cc(c1)Cl)C(C)C
Isomeric Smiles
n1c(c(n(c1COC(=O)N)Cc1ccncc1)Sc1cc(Cl)cc(Cl)c1)C(C)C
Calculated Properties
JChem
Acid pKa
14.184349
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5723925
LogD (pH = 7.4)
4.854446
Log P
4.859671
Molar Refractivity
115.6762
Polarizability
45.049587
Polar Surface Area
83.03
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.76
LOG S
-5.07
Solubility (Water)
3.87e-03 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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