[1-(tert-Butoxycarbonyl)-4-fluoro-1H-indol-2-yl]boronic acid

Formula:C13H15NO4BF CAS:1000068-25-6 ChemrytIQ

PropertyValue
Casrn1000068-25-6
MolName[1-(tert-Butoxycarbonyl)-4-fluoro-1H-indol-2-yl]boronic acid
MolecularFormulaC13H15NO4BF
SmilesCC(C)(C)OC(n1c2cccc(F)c2cc1B(O)O)=O
InChIInChI=1S/C13H15BFNO4/c1-13(2,3)20-12(17)16-10-6-4-5-9(15)8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
InChIKGIHZCAVQMVZATP-UHFFFAOYSA-N
CanonicalSyTyLFye95c7ffa7183e461
TotalMolweight279.074
Molweight279.074
MonoisotopicMass279.107817
CLogP3.6589
CLogS-0.07
H Acceptors5
H Donors2
TotalSurfaceArea205.65
Relative PSA0.27284
PolarSurfaceArea71.69
Druglikeness-46.077
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsunwanted atom
Shape Index0.45
Molecula Flexibility0.40815
Molecular Complexity0.85485
Fragments1
Non HAtoms20
NonCHAtoms7
Electronegative Atoms6
Rotatable Bond4
Rings Closures2
Small Rings2
Aromatic Rings2
Aromatic Atoms9
Sp3Atoms7
Symmetricatoms3
Aromatic Nitrogens1
StereoCon
CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness ChemrytIQ
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