Molecule

ID:78272

General Information
Structure
MolImage
Molecular Formula
C₇H₅IN₂S
Molecular Mass
276.09747
Exact Mass
275.92181717
Charge
0
InChI
InChI=1S/C7H5IN2S/c8-4-2-1-3-5-6(4)10-7(9)11-5/h1-3H,(H2,9,10)
InChIKey
TUXDMUCMYYXVQX-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(I)ccc2
Isomeric Smiles
s1c2cccc(c2nc1N)I
Calculated Properties
JChem
Acid pKa
16.2997
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8894176
LogD (pH = 7.4)
2.8976345
Log P
2.8977404
Molar Refractivity
54.6649
Polarizability
21.902027
Polar Surface Area
38.91
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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