Molecule

ID:104576

General Information

Structure

MolImage

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

Charge

0

InChI

InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h5-6H,3-4H2,1-2H3,(H,10,12)

InChIKey

NZASCBIBXNPDMH-UHFFFAOYSA-N

Canonic Smiles

CCC1(CC)C(=O)C=CN=C1O

Isomeric Smiles

CCC1(CC)C(=NC=CC1=O)O

Calculated Properties

JChem

Acid pKa

6.149466

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

2.2425733

LogD (pH = 7.4)

1.0681275

Log P

2.3771422

Molar Refractivity

46.4211

Polarizability

17.586296

Polar Surface Area

49.66

Rotatable Bonds

2

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

References

Bioactivity