Molecule

ID:40780

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃N₄
Molecular Mass
236.5816696
Exact Mass
236.00765849
Charge
0
InChI
InChI=1S/C7H4ClF3N4/c8-4-1-3(7(9,10)11)2-15-5(4)13-14-6(15)12/h1-2H,(H2,12,14)
InChIKey
JHQIYEMMSHATPF-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cn2c1nnc2N)C(F)(F)F
Isomeric Smiles
n12c(nnc2N)c(cc(c1)C(F)(F)F)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1356289
LogD (pH = 7.4)
1.1363063
Log P
1.136315
Molar Refractivity
51.1048
Polarizability
16.988903
Polar Surface Area
56.21
Rotatable Bonds
1
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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