Molecule

ID:86504

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₄OS
Molecular Mass
282.74924
Exact Mass
282.03420967
Charge
0
InChI
InChI=1S/C11H11ClN4OS/c1-7-10(17)16(13)11(15-14-7)18-6-8-2-4-9(12)5-3-8/h2-5H,6,13H2,1H3
InChIKey
ZQCPYIPFHLTWTB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSc1nnc(c(=O)n1N)C
Isomeric Smiles
n1(c(=O)c(nnc1SCc1ccc(cc1)Cl)C)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3861454
LogD (pH = 7.4)
2.3863175
Log P
2.3863196
Molar Refractivity
73.762
Polarizability
27.895363
Polar Surface Area
71.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
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References
Bioactivity
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