Molecule

ID:83087

General Information
Structure
Molecular Formula
C₁₂H₉Cl₂N₃O₂
Molecular Mass
298.12476
Exact Mass
297.0071819
Charge
0
InChI
InChI=1S/C12H9Cl2N3O2/c13-9-3-4-10(17(18)19)12(11(9)14)16-7-8-2-1-5-15-6-8/h1-6,16H,7H2
InChIKey
BLKZGLKQKZTLHU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1NCc1cccnc1)Cl)Cl
Isomeric Smiles
[N+](=O)(c1c(c(c(cc1)Cl)Cl)NCc1cccnc1)[O-]
Calculated Properties
JChem
Acid pKa
11.6544695
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.67827
LogD (pH = 7.4)
3.74986
Log P
3.7508981
Molar Refractivity
75.6418
Polarizability
27.745173
Polar Surface Area
70.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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