Geometry & MOs

Info

ID:	312420
PubChem CID:	126604764
Reduced:	NOS3C17H17 (1)
Stoich.:	ABC3D17E17 (1)
Weight, g/mol:	329.119798
ΔH_f, kcal/mol:	31.61
Dipole, Da:	5.42
IP(EA), eV:	-8.28(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-[[3-(3-amino-2-oxopropyl)-6-methanimidoyl-4,5-dihydro-2-benzothiophen-1-yl]oxy]pent-3-enenitrile

Drug info:

PubChemData

Smile

CC1=C2CC/C(=C/N)/C(=S)C2=C(S1)OC3=CC=C(C=C3)CS

DOS

IR

Vibrations