Molecule

ID:60627

General Information

Structure

MolImage

Molecular Formula

C₇H₁₃NO

Molecular Mass

127.18422

Exact Mass

127.09971404

Charge

0

InChI

InChI=1S/C7H13NO/c1-3-7(4-2,5-8)6-9/h9H,3-4,6H2,1-2H3

InChIKey

XEMQORBDHXNOHM-UHFFFAOYSA-N

Canonic Smiles

CCC(C#N)(CO)CC

Isomeric Smiles

C(C#N)(CO)(CC)CC

Calculated Properties

JChem

Acid pKa

14.4331665

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.2425058

LogD (pH = 7.4)

1.2425057

Log P

1.2425058

Molar Refractivity

36.3021

Polarizability

14.085143

Polar Surface Area

44.02

Rotatable Bonds

3

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