Geometry & MOs

Info

ID:	223796
PubChem CID:	85335580
Reduced:	ISN5O7H16C17 (1)
Stoich.:	ABC5D7E16F17 (1)
Weight, g/mol:	565.222212
ΔH_f, kcal/mol:	-77.84
Dipole, Da:	3.89
IP(EA), eV:	-9.64(-2.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-[[2-oxo-2-[[2-(phenylsulfanylmethyl)cyclohexyl]amino]ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CSC(C2(C(C(C(O2)N3C=NC4C3=NC=NC4=O)O)O)I)([N+](=O)[O-])O

DOS

IR

Vibrations