Molecule
ID:52274
General Information
Molecular Formula
C₇H₆BrClN₂O
Molecular Mass
249.49234
Exact Mass
247.9352025
Charge
0
InChI
InChI=1S/C7H6BrClN2O/c8-6-2-1-4(9)3-5(6)7(12)11-10/h1-3H,10H2,(H,11,12)
InChIKey
JAHPQXFJXJVZIZ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(Cl)ccc1Br
Isomeric Smiles
C(=O)(c1c(ccc(c1)Cl)Br)NN
Calculated Properties
JChem
Acid pKa
12.660516
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8994669
LogD (pH = 7.4)
1.9001963
Log P
1.9002078
Molar Refractivity
52.0481
Polarizability
19.4661
Polar Surface Area
55.12
Rotatable Bonds
1
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...