Geometry & MOs

Info

ID:	166480
PubChem CID:	74697682
Reduced:	O5C20H33 (1)
Stoich.:	A5B20C33 (1)
Weight, g/mol:	404.153169
ΔH_f, kcal/mol:	-229.93
Dipole, Da:	2.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.777242
Charge, e:	-1

Chem-info

IUPAC name:

6-[(3-butoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCC(=O)CCC1C(CC(=O)C1CCCCCCC(=O)[O-])O

DOS

IR

Vibrations