Molecule

ID:35532

General Information

Structure

Molecular Formula

C₉H₉NO

Molecular Mass

147.17386

Exact Mass

147.06841391

Charge

0

InChI

InChI=1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3

InChIKey

AYCDBMRVKSXYKW-UHFFFAOYSA-N

Canonic Smiles

O=C=Nc1ccc(c(c1)C)C

Isomeric Smiles

C(=Nc1cc(c(cc1)C)C)=O

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.9096441

LogD (pH = 7.4)

2.9096441

Log P

2.9096441

Molar Refractivity

45.2124

Polarizability

16.16017

Polar Surface Area

29.43

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