Molecule

ID:89858

General Information
Structure
MolImage
Molecular Formula
C₉H₆Br₂N₂O
Molecular Mass
317.96474
Exact Mass
315.88468682
Charge
0
InChI
InChI=1S/C9H6Br2N2O/c1-5(14)13-9-7(10)2-6(4-12)3-8(9)11/h2-3H,1H3,(H,13,14)
InChIKey
NBBOIBLVNBKLFI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c(c(c1)Br)NC(=O)C
Isomeric Smiles
N#Cc1cc(c(c(c1)Br)NC(=O)C)Br
Calculated Properties
JChem
Acid pKa
12.082892
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6045575
LogD (pH = 7.4)
2.6045492
Log P
2.6045575
Molar Refractivity
61.8882
Polarizability
22.991184
Polar Surface Area
52.89
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
Navigation