Molecule

ID:51990

General Information

Structure

MolImage

Molecular Formula

C₉H₉NS

Molecular Mass

163.23946

Exact Mass

163.04557029

Charge

0

InChI

InChI=1S/C9H9NS/c1-8-3-2-4-9(5-8)6-10-7-11/h2-5H,6H2,1H3

InChIKey

NUXFAFWRXGFTQJ-UHFFFAOYSA-N

Canonic Smiles

S=C=NCc1cccc(c1)C

Isomeric Smiles

C(c1cccc(c1)C)N=C=S

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.3075445

LogD (pH = 7.4)

3.3075445

Log P

3.3075445

Molar Refractivity

50.9829

Polarizability

19.694721

Polar Surface Area

12.36

Rotatable Bonds

2

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