Geometry & MOs

Info

ID:	166219
PubChem CID:	74651106
Reduced:	ClO2N4C18H26 (1)
Stoich.:	AB2C4D18E26 (1)
Weight, g/mol:	468.204256
ΔH_f, kcal/mol:	-49.29
Dipole, Da:	5.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754687
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[3-methyl-1-(4-morpholin-4-ylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1CCCCN1C(=O)C[NH+]2CCN(CC2)C(=O)C3=C(N=CC=C3)Cl

DOS

IR

Vibrations