Geometry & MOs

Info

ID:	193945
PubChem CID:	78459493
Reduced:	SN4O5C19H31 (1)
Stoich.:	AB4C5D19E31 (1)
Weight, g/mol:	413.147452
ΔH_f, kcal/mol:	-169.01
Dipole, Da:	4.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753002
Charge, e:	0

Chem-info

IUPAC name:

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(4-acetylphenoxy)butanoate

Drug info:

PubChemData

Smile

CC[NH+](CC)CCNC(=O)C(=O)NCC1N(CCO1)S(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations