Molecule
ID:113308
General Information
Molecular Formula
C₈H₉BrN₂O
Molecular Mass
229.07386
Exact Mass
227.98982492
Charge
0
InChI
InChI=1S/C8H9BrN2O/c9-6-1-3-7(4-2-6)11-8(12)5-10/h1-4H,5,10H2,(H,11,12)
InChIKey
AXRMYSHRBDXGGO-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1ccc(cc1)Br
Isomeric Smiles
C(=O)(Nc1ccc(Br)cc1)CN
Calculated Properties
JChem
Acid pKa
13.464095
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.317479
LogD (pH = 7.4)
0.3769261
Log P
1.055579
Molar Refractivity
51.9035
Polarizability
19.562548
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...