Molecule

ID:52287

General Information

Structure

Molecular Formula

C₈H₉BrN₂O

Molecular Mass

229.07386

Exact Mass

227.98982492

Charge

0

InChI

InChI=1S/C8H9BrN2O/c1-5-6(8(12)11-10)3-2-4-7(5)9/h2-4H,10H2,1H3,(H,11,12)

InChIKey

HAAKSCUEVFJSTN-UHFFFAOYSA-N

Canonic Smiles

Cc1c(cccc1Br)C(=O)NN

Isomeric Smiles

C(=O)(c1c(c(ccc1)Br)C)NN

Calculated Properties

JChem

Acid pKa

14.463558

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.8086879

LogD (pH = 7.4)

1.809573

Log P

1.8095844

Molar Refractivity

52.2845

Polarizability

19.215624

Polar Surface Area

55.12

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