Molecule

ID:82385

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₃N₄O
Molecular Mass
331.58506
Exact Mass
329.98419397
Charge
0
InChI
InChI=1S/C12H9Cl3N4O/c13-9-4-2-1-3-8(9)5-17-18-10(20)6-19-7-16-11(14)12(19)15/h1-5,7H,6H2,(H,18,20)
InChIKey
KMKUXCLANHFXIY-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cnc(c1Cl)Cl)N/N=C/c1ccccc1Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)CC(=O)N/N=C/c1ccccc1Cl
Calculated Properties
JChem
Acid pKa
11.656632
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6346657
LogD (pH = 7.4)
2.6360242
Log P
2.636063
Molar Refractivity
80.3922
Polarizability
30.091164
Polar Surface Area
59.28
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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