Molecule

ID:97661

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClF₃N₄
Molecular Mass
306.7145696
Exact Mass
306.08590881
Charge
0
InChI
InChI=1S/C12H13F3N4.ClH/c13-12(14,15)8-1-2-11-10(7-8)17-18-19(11)9-3-5-16-6-4-9;/h1-2,7,9,16H,3-6H2;1H
InChIKey
OBGFRHXXUYUYOS-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc2c(c1)nnn2C1CCNCC1)(F)F.Cl
Isomeric Smiles
n1nc2c(ccc(c2)C(F)(F)F)n1C1CCNCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.2777398
LogD (pH = 7.4)
-0.6618148
Log P
1.9465649
Molar Refractivity
75.4042
Polarizability
24.738773
Polar Surface Area
42.74
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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