Molecule

ID:100975

General Information

Structure

Molecular Formula

C₇H₄ClNO₂

Molecular Mass

169.56516

Exact Mass

168.99305605

Charge

0

InChI

InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)

InChIKey

MATCZHXABVLZIE-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)oc(n2)O

Isomeric Smiles

n1c(oc2c1ccc(c2)Cl)O

Calculated Properties

JChem

Acid pKa

7.0242686

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.292375

LogD (pH = 7.4)

1.8201073

Log P

2.3045948

Molar Refractivity

38.9821

Polarizability

16.33087

Polar Surface Area

46.26

Rotatable Bonds

0

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