Molecule

ID:96591

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅Cl₃F₃N₅O
Molecular Mass
480.6988096
Exact Mass
479.02942783
Charge
0
InChI
InChI=1S/C18H15Cl3F3N5O/c19-15(16(20)21)17(30)27-12-2-4-14(26-10-12)29-7-5-28(6-8-29)13-3-1-11(9-25-13)18(22,23)24/h1-4,9-10H,5-8H2,(H,27,30)
InChIKey
CJPPRNQRSAGXBK-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(C(=O)Nc1ccc(nc1)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)Cl)Cl
Isomeric Smiles
N1(c2ccc(cn2)C(F)(F)F)CCN(c2ncc(cc2)NC(=O)C(=C(Cl)Cl)Cl)CC1
Calculated Properties
JChem
Acid pKa
12.438319
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.1292095
LogD (pH = 7.4)
4.5803556
Log P
4.588232
Molar Refractivity
124.0237
Polarizability
40.470547
Polar Surface Area
61.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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