Molecule

ID:86901

General Information
Structure
Molecular Formula
C₁₂H₉Cl₂N₃O
Molecular Mass
282.12536
Exact Mass
281.01226728
Charge
0
InChI
InChI=1S/C12H9Cl2N3O/c13-8-3-5-9(6-4-8)16-12(18)17-10-2-1-7-15-11(10)14/h1-7H,(H2,16,17,18)
InChIKey
VXAJURWPZBTJTN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccnc1Cl)Nc1ccc(cc1)Cl
Isomeric Smiles
N(c1cccnc1Cl)C(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.295069
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3292375
LogD (pH = 7.4)
3.3287241
Log P
3.3292494
Molar Refractivity
74.5668
Polarizability
27.04868
Polar Surface Area
54.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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