Molecule

ID:63930

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂F₃N₃O₂
Molecular Mass
318.0799296
Exact Mass
316.99456653
Charge
0
InChI
InChI=1S/C7H7Cl2N3.C2HF3O2/c8-6-4-3-10-2-1-5(4)11-7(9)12-6;3-2(4,5)1(6)7/h10H,1-3H2;(H,6,7)
InChIKey
OTOVSBJMRBPQKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(F)(F)F.Clc1nc2CCNCc2c(n1)Cl
Isomeric Smiles
n1c(c2c(nc1Cl)CCNC2)Cl.C(C(=O)O)(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.82405746
LogD (pH = 7.4)
0.88192374
Log P
1.4105684
Molar Refractivity
50.0668
Polarizability
18.801998
Polar Surface Area
37.81
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
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References
Bioactivity
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