Geometry & MOs

Info

ID:	134496
PubChem CID:	51706225
Reduced:	NSO5C22H27 (1)
Stoich.:	ABC5D22E27 (1)
Weight, g/mol:	391.07831
ΔH_f, kcal/mol:	-201.75
Dipole, Da:	6.62
IP(EA), eV:	-8.83(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3S,4R)-3-[(4-bromo-3-methylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

Drug info:

PubChemData

Smile

CCCCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C(=O)O)C=C4

DOS

IR

Vibrations