Molecule

ID:47358

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClF₂NO
Molecular Mass
277.7379264
Exact Mass
277.10449832
Charge
0
InChI
InChI=1S/C13H17F2NO.ClH/c14-12-4-3-11(13(15)6-12)9-17-8-10-2-1-5-16-7-10;/h3-4,6,10,16H,1-2,5,7-9H2;1H
InChIKey
XJWCFAJOHAZNPC-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)F)COCC1CCCNC1.Cl
Isomeric Smiles
c1(c(ccc(c1)F)COCC1CNCCC1)F.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9488898
LogD (pH = 7.4)
-0.43394172
Log P
2.280342
Molar Refractivity
62.9335
Polarizability
24.056498
Polar Surface Area
21.26
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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