Molecule

ID:75759

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂O
Molecular Mass
241.08456
Exact Mass
239.98982492
Charge
0
InChI
InChI=1S/C9H9BrN2O/c10-6-1-4-8(11-5-6)9(13)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,13)
InChIKey
MBQYBUFHINSBNB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)NC1CC1
Isomeric Smiles
n1c(ccc(c1)Br)C(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
14.512084
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4500569
LogD (pH = 7.4)
1.4500571
Log P
1.4500573
Molar Refractivity
52.3382
Polarizability
19.972507
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