Molecule

ID:85879

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-9(2,3)7-6-12-8(11-7)4-5-10/h6H,4H2,1-3H3
InChIKey
UQISVQVOVFZPGU-UHFFFAOYSA-N
Canonic Smiles
N#CCc1scc(n1)C(C)(C)C
Isomeric Smiles
n1c(scc1C(C)(C)C)CC#N
Calculated Properties
JChem
Acid pKa
11.115973
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6361678
LogD (pH = 7.4)
2.6361036
Log P
2.6361873
Molar Refractivity
49.3244
Polarizability
18.916357
Polar Surface Area
36.68
Rotatable Bonds
2
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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