Geometry & MOs

Info

ID:	227463
PubChem CID:	87561802
Reduced:	N2O4C13H16 (1)
Stoich.:	A2B4C13D16 (1)
Weight, g/mol:	547.150797
ΔH_f, kcal/mol:	-73.16
Dipole, Da:	6.46
IP(EA), eV:	-9.92(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)ethanethioyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

Drug info:

PubChemData

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COC[C@@H]1C[C@@](CNC1=O)(C2=CC=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations