Geometry & MOs

Info

ID:	221314
PubChem CID:	85267617
Reduced:	SN3O5C18H27 (1)
Stoich.:	AB3C5D18E27 (1)
Weight, g/mol:	398.136553
ΔH_f, kcal/mol:	-195.29
Dipole, Da:	3.38
IP(EA), eV:	-9.25(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7-methyl-6,8-dioxo-3-propylisochromen-7-yl) 4-hydroxy-2-methoxy-6-methylbenzoate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)(C)O

DOS

IR

Vibrations