Molecule

ID:96085

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁Cl₃FN₅O₃
Molecular Mass
458.6583432
Exact Mass
456.9911505
Charge
0
InChI
InChI=1S/C17H11Cl3FN5O3/c1-7-13(15(25-28-7)14-9(18)3-2-4-10(14)21)16(22)26-29-17(27)23-8-5-11(19)24-12(20)6-8/h2-6H,1H3,(H2,22,26)(H,23,24,27)
InChIKey
NQLHCOMTMYCBKM-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Cl)nc(c1)Cl)O/N=C(/c1c(C)onc1c1c(F)cccc1Cl)\N
Isomeric Smiles
n1c(c2c(cccc2Cl)F)c(c(o1)C)/C(=N/OC(=O)Nc1cc(nc(c1)Cl)Cl)/N
Calculated Properties
JChem
Acid pKa
11.96125
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
4.7158227
LogD (pH = 7.4)
4.7158136
Log P
4.7158246
Molar Refractivity
109.3159
Polarizability
40.83391
Polar Surface Area
115.63
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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