Molecule

ID:20177

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClF₃NO₃
Molecular Mass
315.7164896
Exact Mass
315.08490575
Charge
0
InChI
InChI=1S/C12H16F3NO3.ClH/c1-17-4-5-18-6-7-19-11-3-2-9(16)8-10(11)12(13,14)15;/h2-3,8H,4-7,16H2,1H3;1H
InChIKey
DMBPJOXSENXFEG-UHFFFAOYSA-N
Canonic Smiles
COCCOCCOc1ccc(cc1C(F)(F)F)N.Cl
Isomeric Smiles
c1(C(F)(F)F)c(ccc(c1)N)OCCOCCOC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.755184
LogD (pH = 7.4)
1.7703493
Log P
1.7705461
Molar Refractivity
65.2823
Polarizability
23.97294
Polar Surface Area
53.71
Rotatable Bonds
8
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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