Molecule

ID:35540

General Information

Structure

Molecular Formula

C₈H₇NO₂

Molecular Mass

149.14668

Exact Mass

149.04767847

Charge

0

InChI

InChI=1S/C8H7NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-5H,1H3

InChIKey

FMDGXCSMDZMDHZ-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)N=C=O

Isomeric Smiles

C(=Nc1ccc(cc1)OC)=O

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.7251302

LogD (pH = 7.4)

1.7251302

Log P

1.7251302

Molar Refractivity

41.5932

Polarizability

15.162998

Polar Surface Area

38.66

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