Molecule

ID:97702

General Information
Structure
Molecular Formula
C₉H₁₂ClF₂N
Molecular Mass
207.6480864
Exact Mass
207.06263351
Charge
0
InChI
InChI=1S/C9H11F2N.ClH/c1-2-9(12)6-3-7(10)5-8(11)4-6;/h3-5,9H,2,12H2,1H3;1H/t9-;/m1./s1
InChIKey
LGEMCPLXQQXMSU-SBSPUUFOSA-N
Canonic Smiles
CC[C@H](c1cc(F)cc(c1)F)N.Cl
Isomeric Smiles
N[C@@H](c1cc(cc(c1)F)F)CC.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.6595332
LogD (pH = 7.4)
0.31655577
Log P
2.3235157
Molar Refractivity
43.907
Polarizability
16.720642
Polar Surface Area
26.02
Rotatable Bonds
2
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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