Geometry & MOs

Info

ID:	18448
PubChem CID:	541095
Reduced:	NSO6C23H25 (1)
Stoich.:	ABC6D23E25 (1)
Weight, g/mol:	443.140259
ΔH_f, kcal/mol:	-184.26
Dipole, Da:	10.39
IP(EA), eV:	-8.35(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl) acetate

Drug info:

PubChemData

Smile

CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC(=O)C

DOS

IR

Vibrations