Geometry & MOs

Info

ID:	395278
PubChem CID:	135025061
Reduced:	INO4C22H35 (1)
Stoich.:	ABC4D22E35 (1)
Weight, g/mol:	505.16891
ΔH_f, kcal/mol:	-176.33
Dipole, Da:	6.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758259
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(4Z)-4-hydroxy-4-[(4R,6R)-4-methyl-2-oxo-6-prop-2-enylcyclohexylidene]butyl]-N-(3-iodopropyl)carbamate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H](/C(=C(\CCCN(CCCI)C(=O)OC(C)(C)C)/[O-])/C(=O)C1)CC=C

DOS

IR

Vibrations