Molecule

ID:29708

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃F₃N₄O₂
Molecular Mass
396.4067296
Exact Mass
396.17731066
Charge
0
InChI
InChI=1S/C19H23F3N4O2/c1-18(2,3)28-17(27)26-10-7-12(8-11-26)24-16-13-4-5-15(19(20,21)22)25-14(13)6-9-23-16/h4-6,9,12H,7-8,10-11H2,1-3H3,(H,23,24)
InChIKey
CFSXTMRLQCTJHD-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)Nc1nccc2c1ccc(n2)C(F)(F)F)OC(C)(C)C
Isomeric Smiles
N1(CCC(CC1)Nc1c2ccc(nc2ccn1)C(F)(F)F)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
19.292746
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7982602
LogD (pH = 7.4)
3.1633997
Log P
3.1711137
Molar Refractivity
99.0829
Polarizability
37.819614
Polar Surface Area
67.35
Rotatable Bonds
5
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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