Molecule

ID:41630

General Information

Structure

MolImage

Molecular Formula

C₈H₇NOS

Molecular Mass

165.21228

Exact Mass

165.02483485

Charge

0

InChI

InChI=1S/C8H7NOS/c1-6(10)8-3-2-7(11-8)4-5-9/h2-3H,4H2,1H3

InChIKey

RTCOCAXVCVPSRL-UHFFFAOYSA-N

Canonic Smiles

CC(=O)c1ccc(s1)CC#N

Isomeric Smiles

c1(sc(cc1)CC#N)C(=O)C

Calculated Properties

JChem

Acid pKa

11.885105

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.2719111

LogD (pH = 7.4)

1.2718971

Log P

1.2719113

Molar Refractivity

43.4217

Polarizability

16.28375

Polar Surface Area

40.86

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