Molecule

ID:27974

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀ClN₃OS
Molecular Mass
255.7239
Exact Mass
255.02331064
Charge
0
InChI
InChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)6-15-8-5-3-2-4-7(8)11/h2-5H,6H2,1H3,(H,13,16)
InChIKey
GRAGFJHCOHGUHJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1OCc1nnc(n1C)S
Isomeric Smiles
n1(c(nnc1COc1c(Cl)cccc1)S)C
Calculated Properties
JChem
Acid pKa
7.158497
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1303744
LogD (pH = 7.4)
1.7286072
Log P
2.1394703
Molar Refractivity
66.8164
Polarizability
25.127068
Polar Surface Area
39.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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