Molecule

ID:95647

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClFNO
Molecular Mass
253.6998232
Exact Mass
253.06696994
Charge
0
InChI
InChI=1S/C13H13ClFNO/c1-16(2)9-8-10(17)6-7-11-12(14)4-3-5-13(11)15/h3-9H,1-2H3
InChIKey
IBHIVQJKOJIYEH-UHFFFAOYSA-N
Canonic Smiles
CN(/C=C/C(=O)/C=C/c1c(F)cccc1Cl)C
Isomeric Smiles
O=C(/C=C/N(C)C)/C=C/c1c(cccc1Cl)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5388784
LogD (pH = 7.4)
3.5079749
Log P
3.5567863
Molar Refractivity
69.9844
Polarizability
25.564913
Polar Surface Area
20.31
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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