Molecule

ID:40445

General Information
Structure
Molecular Formula
C₁₂H₁₄ClF₃N₄O
Molecular Mass
322.7139696
Exact Mass
322.08082343
Charge
0
InChI
InChI=1S/C12H14ClF3N4O/c13-9-5-8(12(14,15)16)6-18-10(9)20-3-1-7(2-4-20)11(21)19-17/h5-7H,1-4,17H2,(H,19,21)
InChIKey
ZDPNKLNGDMJWNJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
Isomeric Smiles
c1(ncc(cc1Cl)C(F)(F)F)N1CCC(C(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
11.389313
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9025135
LogD (pH = 7.4)
1.909529
Log P
1.9096602
Molar Refractivity
74.1099
Polarizability
26.760744
Polar Surface Area
71.25
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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