Geometry & MOs

Info

ID:	243007
PubChem CID:	99215000
Reduced:	NSO2C21H27 (1)
Stoich.:	ABC2D21E27 (1)
Weight, g/mol:	456.208279
ΔH_f, kcal/mol:	-62.36
Dipole, Da:	1.43
IP(EA), eV:	-8.65(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CCCCC(=O)NCCSCC2=CC=CC=C2

DOS

IR

Vibrations