Geometry & MOs

Info

ID:	133872
PubChem CID:	51605851
Reduced:	ON3C17H30 (1)
Stoich.:	AB3C17D30 (1)
Weight, g/mol:	401.104542
ΔH_f, kcal/mol:	-26.25
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753283
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-1-[[1,3-dioxolan-2-ylmethyl(methyl)azaniumyl]methyl]-5-oxo-4-[(4-oxochromen-3-yl)methylidene]imidazole-2-thiolate

Drug info:

PubChemData

Smile

CN1CCC(CC1)[NH+]2CCC[C@@H](C2)NC(=O)C3=CCCC3

DOS

IR

Vibrations