Geometry & MOs

Info

ID:	37914
PubChem CID:	8025539
Reduced:	SN2O2C16H27 (1)
Stoich.:	AB2C2D16E27 (1)
Weight, g/mol:	316.051778
ΔH_f, kcal/mol:	-66.32
Dipole, Da:	6.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754624
Charge, e:	0

Chem-info

IUPAC name:

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl furan-2-carboxylate

Drug info:

PubChemData

Smile

CC[NH+]1CCC[C@@H]1CNS(=O)(=O)C2=C(C=C(C=C2C)C)C

DOS

IR

Vibrations