Geometry & MOs

Info

ID:	430789
PubChem CID:	135170856
Reduced:	SN3O3C24H32 (1)
Stoich.:	AB3C3D24E32 (1)
Weight, g/mol:	443.224263
ΔH_f, kcal/mol:	-69.81
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763156
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-[5-[[3-(benzylamino)cyclohexyl]-ethylcarbamoyl]-2-methyl-1H-pyrrol-3-yl]prop-1-ene-2-sulfinic acid

Drug info:

PubChemData

Smile

CCN(C1CCCC(C1)NCC2=CC=CC=C2)C(=O)C3=CC(=C(N3)C)/C=C(\C)/S(=O)[O-]

DOS

IR

Vibrations