Molecule

ID:95997

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClF₃N₅O
Molecular Mass
345.7075496
Exact Mass
345.06042234
Charge
0
InChI
InChI=1S/C13H11ClF3N5O/c1-21(2)7-10(11(23)13(15,16)17)12-18-19-20-22(12)9-5-3-8(14)4-6-9/h3-7H,1-2H3
InChIKey
VOQJFDFNFMMISM-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C(\C(=O)C(F)(F)F)/c1nnnn1c1ccc(cc1)Cl)C
Isomeric Smiles
n1(c2ccc(cc2)Cl)c(nnn1)/C(=C/N(C)C)/C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.263121
LogD (pH = 7.4)
3.2699504
Log P
3.2700381
Molar Refractivity
81.2262
Polarizability
29.068089
Polar Surface Area
63.91
Rotatable Bonds
5
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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