Molecule

ID:95339

General Information
Structure
Molecular Formula
C₁₇H₁₀Br₃FN₄O₂
Molecular Mass
560.9973032
Exact Mass
557.8337898
Charge
0
InChI
InChI=1S/C17H10Br3FN4O2/c18-13-14(19)24-25(15(13)20)10-7-5-9(6-8-10)22-17(27)23-16(26)11-3-1-2-4-12(11)21/h1-8H,(H2,22,23,26,27)
InChIKey
CAFQPORGAVXOOX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1ccccc1F)Nc1ccc(cc1)n1nc(c(c1Br)Br)Br
Isomeric Smiles
n1(c2ccc(cc2)NC(=O)NC(=O)c2ccccc2F)c(c(c(n1)Br)Br)Br
Calculated Properties
JChem
Acid pKa
6.9382157
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.1453385
LogD (pH = 7.4)
4.5842166
Log P
5.160849
Molar Refractivity
111.9048
Polarizability
41.626743
Polar Surface Area
76.02
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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