Geometry & MOs

Info

ID:	363589
PubChem CID:	127311668
Reduced:	BrO2N3C16H22 (1)
Stoich.:	AB2C3D16E22 (1)
Weight, g/mol:	379.192963
ΔH_f, kcal/mol:	-64.91
Dipole, Da:	5.34
IP(EA), eV:	-8.39(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3-(propan-2-ylsulfonylmethyl)phenyl]urea

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)NC2CCN3C2CCCC3)Br

DOS

IR

Vibrations