Geometry & MOs

Info

ID:	128018
PubChem CID:	51026937
Reduced:	Br4N4C37H51 (1)
Stoich.:	A4B4C37D51 (1)
Weight, g/mol:	456.148084
ΔH_f, kcal/mol:	29.91
Dipole, Da:	4.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.304622
Charge, e:	-1

Chem-info

IUPAC name:

(1S,2R,3R,4S)-3-[[3-ethoxycarbonyl-4-(4-ethoxyphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCN1C2=CC(=C(C=C2N(C1=C/C=C/C3=[N+](C4=CC(=C(C=C4N3CC)Br)Br)CCCCCCCC)CC)Br)Br

DOS

IR

Vibrations