Molecule

ID:58934

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₄OS
Molecular Mass
256.71196
Exact Mass
256.01855961
Charge
0
InChI
InChI=1S/C9H9ClN4OS/c1-15-7-3-2-5(10)4-6(7)8-12-13-9(16)14(8)11/h2-4H,11H2,1H3,(H,13,16)
InChIKey
RIGKHYQZOWIXJP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1nnc(n1N)S)Cl
Isomeric Smiles
n1nc(n(c1c1c(ccc(c1)Cl)OC)N)S
Calculated Properties
JChem
Acid pKa
7.2455273
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1698447
LogD (pH = 7.4)
0.8148555
Log P
1.177326
Molar Refractivity
78.9765
Polarizability
25.155334
Polar Surface Area
65.96
Rotatable Bonds
2
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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