Geometry & MOs

Info

ID:	192496
PubChem CID:	78275646
Reduced:	SN4O4C22H29 (1)
Stoich.:	AB4C4D22E29 (1)
Weight, g/mol:	459.182792
ΔH_f, kcal/mol:	-112.9
Dipole, Da:	8.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.773466
Charge, e:	0

Chem-info

IUPAC name:

(4-amino-3-cyano-2-oxopent-4-enyl) 3-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C(C)C(=O)NC3=CC=C(C=C3)NC(=O)C

DOS

IR

Vibrations