Geometry & MOs

Info

ID:	142748
PubChem CID:	53084723
Reduced:	N3O3C26H27 (1)
Stoich.:	A3B3C26D27 (1)
Weight, g/mol:	458.137239
ΔH_f, kcal/mol:	-28.01
Dipole, Da:	6.43
IP(EA), eV:	-8.62(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-yl)-3-[2-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)ethyl]urea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)C(=O)NC(C)C4=CC(=C(C=C4)OC)OC)C=N2

DOS

IR

Vibrations