Molecule

ID:84285

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₂N₃O₃
Molecular Mass
314.12416
Exact Mass
313.00209652
Charge
0
InChI
InChI=1S/C12H9Cl2N3O3/c1-7(9-3-2-4-19-9)17-20-12(18)15-8-5-10(13)16-11(14)6-8/h2-6H,1H3,(H,15,16,18)
InChIKey
MAGHHKLXTMQHQA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1ccco1)\C
Isomeric Smiles
n1c(cc(cc1Cl)NC(=O)O/N=C(/c1ccco1)\C)Cl
Calculated Properties
JChem
Acid pKa
11.965467
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0819829
LogD (pH = 7.4)
3.0819716
Log P
3.081983
Molar Refractivity
76.532
Polarizability
28.08415
Polar Surface Area
76.72
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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