Molecule

ID:4763

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FN
Molecular Mass
193.2605432
Exact Mass
193.12667774
Charge
0
InChI
InChI=1S/C12H16FN/c13-12-3-1-10(2-4-12)9-11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
InChIKey
JLAKCHGEEBPDQI-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CC1CCNCC1
Isomeric Smiles
Fc1ccc(CC2CCNCC2)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.56598496
LogD (pH = 7.4)
-0.109075055
Log P
2.6655812
Molar Refractivity
56.2964
Polarizability
21.745716
Polar Surface Area
12.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.73
LOG S
-3.88
Solubility (Water)
2.56e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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