Geometry & MOs

Info

ID:	64017
PubChem CID:	26759695
Reduced:	SN3O4C23H23 (1)
Stoich.:	AB3C4D23E23 (1)
Weight, g/mol:	412.145678
ΔH_f, kcal/mol:	-73.7
Dipole, Da:	8.56
IP(EA), eV:	-9.04(-1.23)
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-(4-methoxyphenyl)acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)/C=C/C2=NC3=CC=CC=C3C=C2)S(=O)(=O)N4CCOCC4

DOS

IR

Vibrations