Molecule

ID:82647

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈Cl₃N₃O₂
Molecular Mass
320.55912
Exact Mass
318.96820955
Charge
0
InChI
InChI=1S/C11H8Cl3N3O2/c12-7-1-3-8(4-2-7)16-11(18)19-6-17-5-15-9(13)10(17)14/h1-5H,6H2,(H,16,18)
InChIKey
MQTXCVWPPGAXTJ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Cl)OCn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)COC(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
12.962824
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.593592
LogD (pH = 7.4)
3.5945833
Log P
3.594597
Molar Refractivity
74.7714
Polarizability
28.256086
Polar Surface Area
56.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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