Geometry & MOs

Info

ID:	63410
PubChem CID:	26758268
Reduced:	ClO3N4C21H25 (1)
Stoich.:	AB3C4D21E25 (1)
Weight, g/mol:	451.120192
ΔH_f, kcal/mol:	-51.66
Dipole, Da:	3.87
IP(EA), eV:	-8.62(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Cl)/C=C/C(=O)N2CCN(CC2)C3=NC=CC=N3)OC

DOS

IR

Vibrations