Molecule

ID:81983

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₄OS
Molecular Mass
200.26138
Exact Mass
200.07318202
Charge
0
InChI
InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)
InChIKey
OFKAVNQBCRJBJE-UHFFFAOYSA-N
Canonic Smiles
Nn1c(S)nnc(c1=O)C(C)(C)C
Isomeric Smiles
n1(c(=O)c(nnc1S)C(C)(C)C)N
Calculated Properties
JChem
Acid pKa
6.493585
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5347403
LogD (pH = 7.4)
0.8155528
Log P
1.5741072
Molar Refractivity
53.3468
Polarizability
20.11391
Polar Surface Area
71.05
Rotatable Bonds
1
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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