Molecule

ID:100393

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃F₄N₃
Molecular Mass
299.2667328
Exact Mass
299.10456031
Charge
0
InChI
InChI=1S/C14H13F4N3/c15-9-1-2-11-10(7-9)12(21-5-3-19-4-6-21)8-13(20-11)14(16,17)18/h1-2,7-8,19H,3-6H2
InChIKey
BKCFCNMZVVAKBJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCNCC1
Isomeric Smiles
N1(c2c3c(nc(c2)C(F)(F)F)ccc(c3)F)CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.12284148
LogD (pH = 7.4)
1.672334
Log P
3.1094167
Molar Refractivity
70.9814
Polarizability
26.971645
Polar Surface Area
28.16
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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