Molecule

ID:86751

General Information
Structure
Molecular Formula
C₁₄H₁₁Cl₂N₃O₃
Molecular Mass
340.16144
Exact Mass
339.01774659
Charge
0
InChI
InChI=1S/C14H11Cl2N3O3/c15-10-2-1-3-11(7-10)21-8-13(17)19-22-14(20)9-4-5-18-12(16)6-9/h1-7H,8H2,(H2,17,19)
InChIKey
FLJSNCLAJAMWKJ-UHFFFAOYSA-N
Canonic Smiles
N/C(=N\OC(=O)c1ccnc(c1)Cl)/COc1cccc(c1)Cl
Isomeric Smiles
N(=C(\COc1cc(ccc1)Cl)/N)/OC(=O)c1ccnc(c1)Cl
Calculated Properties
JChem
Acid pKa
18.601631
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.9608643
LogD (pH = 7.4)
2.9609225
Log P
2.9609232
Molar Refractivity
82.7078
Polarizability
31.750122
Polar Surface Area
86.8
Rotatable Bonds
6
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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