Molecule

ID:3288

General Information

Structure

Molecular Formula

C₇H₇IS

Molecular Mass

250.09995

Exact Mass

249.93131922

Charge

0

InChI

InChI=1S/C7H7IS/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2

InChIKey

KVYARXTXGITUCU-UHFFFAOYSA-N

Canonic Smiles

SCc1ccccc1I

Isomeric Smiles

SCc1ccccc1I

Calculated Properties

JChem

Acid pKa

9.9214525

H Acceptors

0

H Donor

1

LogD (pH = 5.5)

3.3861947

LogD (pH = 7.4)

3.3849988

Log P

3.38621

Molar Refractivity

52.265

Polarizability

20.300547

Polar Surface Area

0.0

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.72

LOG S

-3.95

Solubility (Water)

2.80e-02 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity