Molecule

ID:38112

General Information

Structure

MolImage

Molecular Formula

C₅H₇NO

Molecular Mass

97.11518

Exact Mass

97.05276385

Charge

0

InChI

InChI=1S/C5H7NO/c6-3-5(4-7)1-2-5/h7H,1-2,4H2

InChIKey

QMCQBAJOOAMKBX-UHFFFAOYSA-N

Canonic Smiles

OCC1(CC1)C#N

Isomeric Smiles

C1CC1(C#N)CO

Calculated Properties

JChem

Acid pKa

14.432023

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.11035748

LogD (pH = 7.4)

-0.11035752

Log P

-0.11035748

Molar Refractivity

25.2979

Polarizability

9.697537

Polar Surface Area

44.02

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity