Molecule

ID:61198

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂N₂S
Molecular Mass
156.24858
Exact Mass
156.07211939
Charge
0
InChI
InChI=1S/C7H12N2S/c1-5-4-7(2,3)9-6(10)8-5/h4H2,1-3H3,(H,9,10)
InChIKey
YIAPPMPDJXJYFU-UHFFFAOYSA-N
Canonic Smiles
CC1=NC(=NC(C1)(C)C)S
Isomeric Smiles
N1=C(N=C(CC1(C)C)C)S
Calculated Properties
JChem
Acid pKa
6.717945
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0960914
LogD (pH = 7.4)
0.8970841
Log P
1.294542
Molar Refractivity
45.2372
Polarizability
17.441437
Polar Surface Area
24.72
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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