Molecule

ID:75611

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c1-2-10-8(12)7-4-3-6(9)5-11-7/h3-5H,2H2,1H3,(H,10,12)
InChIKey
RVMCYHHRHDNMIM-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1ccc(cn1)Br
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)NCC
Calculated Properties
JChem
Acid pKa
14.412026
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3413004
LogD (pH = 7.4)
1.3413006
Log P
1.3413006
Molar Refractivity
49.8756
Polarizability
18.859688
Polar Surface Area
41.99
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