Geometry & MOs

Info

ID:	417072
PubChem CID:	135091251
Reduced:	FN3O5C19H24 (1)
Stoich.:	AB3C5D19E24 (1)
Weight, g/mol:	606.26244
ΔH_f, kcal/mol:	-181.96
Dipole, Da:	4.71
IP(EA), eV:	-9.13(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,9S,12R)-13-(1,3-benzothiazole-6-carbonyl)-3-benzyl-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=C(C(=NO2)NCCN3CCC(CC3)CO)C(=O)O)F

DOS

IR

Vibrations