Molecule

ID:52238

General Information

Structure

Molecular Formula

C₇H₆INS

Molecular Mass

263.09871

Exact Mass

262.9265682

Charge

0

InChI

InChI=1S/C7H6INS/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)

InChIKey

SROXPQIFIILRJM-UHFFFAOYSA-N

Canonic Smiles

NC(=S)c1ccccc1I

Isomeric Smiles

C(=S)(c1c(cccc1)I)N

Calculated Properties

JChem

Acid pKa

10.923603

H Acceptors

0

H Donor

1

LogD (pH = 5.5)

2.6427016

LogD (pH = 7.4)

2.6428163

Log P

2.6427002

Molar Refractivity

56.4898

Polarizability

21.596695

Polar Surface Area

26.02

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