Molecule

ID:59072

General Information

Structure

Molecular Formula

C₈H₇ClN₂

Molecular Mass

166.60758

Exact Mass

166.02977591

Charge

0

InChI

InChI=1S/C8H7ClN2/c9-8-4-2-1-3-7(8)5-11-6-10/h1-4,11H,5H2

InChIKey

YDLVNCALIGQANA-UHFFFAOYSA-N

Canonic Smiles

N#CNCc1ccccc1Cl

Isomeric Smiles

C(#N)NCc1c(Cl)cccc1

Calculated Properties

JChem

Acid pKa

10.552522

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.1161559

LogD (pH = 7.4)

2.1161559

Log P

2.1161559

Molar Refractivity

45.0697

Polarizability

16.860315

Polar Surface Area

35.82

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

暂无数据

点击上传数据

References

Bioactivity