Geometry & MOs

Info

ID:	188853
PubChem CID:	77774491
Reduced:	SN7O7C27H33 (1)
Stoich.:	AB7C7D27E33 (1)
Weight, g/mol:	569.180741
ΔH_f, kcal/mol:	-172.31
Dipole, Da:	4.59
IP(EA), eV:	-9.22(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-amino-6-[1-[1,3-benzodioxol-5-ylsulfonyl-(1-cyano-2,2-dimethylbutyl)amino]butan-2-yl]phenyl] 2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CC(C(=O)CN1N=C(N=N1)N2CCCC2C(=O)OCC3=NC=CS3)NC(=O)OCC4=CC=CC=C4

DOS

IR

Vibrations