Molecule

ID:95697

General Information
Structure
Molecular Formula
C₁₄H₁₂ClF₂N₃O
Molecular Mass
311.7143864
Exact Mass
311.06369614
Charge
0
InChI
InChI=1S/C14H12ClF2N3O/c1-8-10(14(15)20(2)19-8)4-6-13(21)18-12-5-3-9(16)7-11(12)17/h3-7H,1-2H3,(H,18,21)
InChIKey
GKSQYMHKSXOAQR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1F)F)/C=C/c1c(C)nn(c1Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)/C=C/C(=O)Nc1ccc(cc1F)F)Cl)C
Calculated Properties
JChem
Acid pKa
12.301383
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7338612
LogD (pH = 7.4)
2.7340696
Log P
2.7340777
Molar Refractivity
90.0708
Polarizability
28.197289
Polar Surface Area
46.92
Rotatable Bonds
3
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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