Molecule

ID:88488

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c1-6(12)10-11-8-4-2-7(9)3-5-8/h2-5,11H,1H3,(H,10,12)
InChIKey
TXIZEHFTRRBEMY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NNc1ccc(cc1)Br
Isomeric Smiles
N(c1ccc(cc1)Br)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.811121
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8406674
LogD (pH = 7.4)
1.8406659
Log P
1.8406674
Molar Refractivity
51.7693
Polarizability
19.219133
Polar Surface Area
41.13
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
Navigation