Molecule

ID:8465

General Information

Structure

Molecular Formula

C₉H₉NS

Molecular Mass

163.23946

Exact Mass

163.04557029

Charge

0

InChI

InChI=1S/C9H9NS/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3

InChIKey

RCBXZRJVMSWGAO-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1N=C=S)C

Isomeric Smiles

c1(ccc(c(c1)N=C=S)C)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

4.0219116

LogD (pH = 7.4)

4.021914

Log P

4.021914

Molar Refractivity

53.2033

Polarizability

19.594536

Polar Surface Area

12.36

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