Geometry & MOs

Info

ID:	41121
PubChem CID:	8145290
Reduced:	N3O3C21H28 (1)
Stoich.:	A3B3C21D28 (1)
Weight, g/mol:	370.158923
ΔH_f, kcal/mol:	-66.29
Dipole, Da:	4.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756523
Charge, e:	1

Chem-info

IUPAC name:

(2-methoxy-5-methylphenyl)methyl-methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1N2CC[NH+](CC2)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O

DOS

IR

Vibrations