Geometry & MOs

Info

ID:	219647
PubChem CID:	85164274
Reduced:	BrNO7C25H30 (1)
Stoich.:	ABC7D25E30 (1)
Weight, g/mol:	536.219237
ΔH_f, kcal/mol:	-215.67
Dipole, Da:	8.42
IP(EA), eV:	-9.13(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCCN5C(=O)C6=CC=CC=C6C5=O)(C)Br

DOS

IR

Vibrations