Molecule

ID:35967

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃IN₂S
Molecular Mass
344.21449
Exact Mass
343.98441743
Charge
0
InChI
InChI=1S/C12H13IN2S/c1-12(2)7-8-15(11(16)14-12)10-5-3-9(13)4-6-10/h3-8H,1-2H3,(H,14,16)
InChIKey
VFYPZUGRQBIXJS-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccc(cc1)I
Isomeric Smiles
C1(=NC(C=CN1c1ccc(cc1)I)(C)C)S
Calculated Properties
JChem
Acid pKa
6.57391
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.2980013
LogD (pH = 7.4)
3.7067664
Log P
4.3183184
Molar Refractivity
80.6765
Polarizability
30.384712
Polar Surface Area
15.6
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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