Molecule

ID:27290

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS
Molecular Mass
232.30148
Exact Mass
232.06703401
Charge
0
InChI
InChI=1S/C12H12N2OS/c1-8-11(9-5-3-2-4-6-9)10(7-16-8)12(15)14-13/h2-7H,13H2,1H3,(H,14,15)
InChIKey
KGAMHXSRDCLOAM-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1csc(c1c1ccccc1)C
Isomeric Smiles
c1(c(c(sc1)C)c1ccccc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.994541
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6002219
LogD (pH = 7.4)
2.6009295
Log P
2.6009386
Molar Refractivity
66.9188
Polarizability
25.957813
Polar Surface Area
55.12
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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