Molecule

ID:96607

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClF₃N₅O₃
Molecular Mass
429.7809096
Exact Mass
429.08155171
Charge
0
InChI
InChI=1S/C17H15ClF3N5O3/c18-13-4-3-11(10-14(13)26(28)29)23-16(27)25-8-6-24(7-9-25)15-12(17(19,20)21)2-1-5-22-15/h1-5,10H,6-9H2,(H,23,27)
InChIKey
ISIRHPSKFBNQDO-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)[O-]
Calculated Properties
JChem
Acid pKa
12.82128
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.5878732
LogD (pH = 7.4)
3.8567455
Log P
3.861665
Molar Refractivity
102.1995
Polarizability
36.143517
Polar Surface Area
94.29
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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