Geometry & MOs

Info

ID:	395874
PubChem CID:	135026818
Reduced:	N3O5C18H22 (1)
Stoich.:	A3B5C18D22 (1)
Weight, g/mol:	220.073559
ΔH_f, kcal/mol:	-113.71
Dipole, Da:	6.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.902620
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C(\C(=O)OCC)/N(CC1=CC=CC=C1)C/C(=C/[N+]#N)/O

DOS

IR

Vibrations