Geometry & MOs

Info

ID:	165823
PubChem CID:	74601706
Reduced:	N2O4C26H39 (1)
Stoich.:	A2B4C26D39 (1)
Weight, g/mol:	527.221583
ΔH_f, kcal/mol:	-155.39
Dipole, Da:	3.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754993
Charge, e:	1

Chem-info

IUPAC name:

[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]azanium

Drug info:

PubChemData

Smile

CC(C)C[NH2+]CC(C(CC1=CC=C(C=C1)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)O

DOS

IR

Vibrations