Molecule

ID:95238

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrF₃N₃O
Molecular Mass
380.2034896
Exact Mass
379.05070884
Charge
0
InChI
InChI=1S/C14H17BrF3N3O/c15-5-4-13(22)21-7-1-6-20(8-9-21)12-3-2-11(10-19-12)14(16,17)18/h2-3,10H,1,4-9H2
InChIKey
RTGMPBFLWPRCFA-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)N1CCCN(CC1)c1ccc(cn1)C(F)(F)F
Isomeric Smiles
N1(CCN(c2ncc(cc2)C(F)(F)F)CCC1)C(=O)CCBr
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2409227
LogD (pH = 7.4)
2.426727
Log P
2.4297488
Molar Refractivity
82.2397
Polarizability
29.899075
Polar Surface Area
36.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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