Geometry & MOs

Info

ID:	431164
PubChem CID:	135171234
Reduced:	NS2O6C18H32 (1)
Stoich.:	AB2C6D18E32 (1)
Weight, g/mol:	432.227374
ΔH_f, kcal/mol:	-189.7
Dipole, Da:	7.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751286
Charge, e:	0

Chem-info

IUPAC name:

6-cyano-N-[(1S,3R)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]cyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide

Drug info:

PubChemData

Smile

C[N+](C)(CCOC1C(O1)C2CC(SC2)O)CCOC(C3CC4C(O4)SC3)O

DOS

IR

Vibrations