Molecule

ID:26258

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-7-3-4-8(2)9(5-7)10-6-14-11(12)13-10/h3-6H,1-2H3,(H2,12,13)
InChIKey
XMAIQILQRXZWMI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)c1csc(n1)N)C
Isomeric Smiles
n1c(c2c(ccc(c2)C)C)csc1N
Calculated Properties
JChem
Acid pKa
16.700714
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5320354
LogD (pH = 7.4)
3.5470855
Log P
3.547281
Molar Refractivity
60.2867
Polarizability
23.723948
Polar Surface Area
38.91
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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