Molecule

ID:47374

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClF₂NO
Molecular Mass
277.7379264
Exact Mass
277.10449832
Charge
0
InChI
InChI=1S/C13H17F2NO.ClH/c14-12-5-11(6-13(15)7-12)9-17-8-10-1-3-16-4-2-10;/h5-7,10,16H,1-4,8-9H2;1H
InChIKey
FDENUWPQMXDSDN-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(COCC2CCNCC2)cc(c1)F.Cl
Isomeric Smiles
N1CCC(COCc2cc(cc(c2)F)F)CC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.99263614
LogD (pH = 7.4)
-0.53188145
Log P
2.2387853
Molar Refractivity
63.0323
Polarizability
24.056648
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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