Molecule

ID:96573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClF₃N₃O
Molecular Mass
307.6993296
Exact Mass
307.06992439
Charge
0
InChI
InChI=1S/C12H13ClF3N3O/c13-8-10(20)18-4-6-19(7-5-18)11-9(12(14,15)16)2-1-3-17-11/h1-3H,4-8H2
InChIKey
VJWFPTMUUFXFOU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)N1CCN(CC1)c1ncccc1C(F)(F)F
Isomeric Smiles
N1(c2ncccc2C(F)(F)F)CCN(CC1)C(=O)CCl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6734823
LogD (pH = 7.4)
1.9423628
Log P
1.947281
Molar Refractivity
69.6914
Polarizability
25.27012
Polar Surface Area
36.44
Rotatable Bonds
3
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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