Molecule

ID:96608

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₄ClF₃N₄O₃
Molecular Mass
438.7876696
Exact Mass
438.07065267
Charge
0
InChI
InChI=1S/C19H14ClF3N4O3/c20-13-6-5-10(9-15(13)27(29)30)24-18(28)26-8-7-12-11-3-1-2-4-14(11)25-16(12)17(26)19(21,22)23/h1-6,9,17,25H,7-8H2,(H,24,28)
InChIKey
ZITDFSXXMSINCZ-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1C(F)(F)F)[nH]c1c2cccc1)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
N1(C(c2c(c3c(cccc3)[nH]2)CC1)C(F)(F)F)C(=O)Nc1cc(c(cc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.73004
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.6667795
LogD (pH = 7.4)
4.6667776
Log P
4.6667795
Molar Refractivity
105.5271
Polarizability
39.044254
Polar Surface Area
93.95
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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