Geometry & MOs

Info

ID:	62976
PubChem CID:	26737871
Reduced:	S2N3O3H19C20 (1)
Stoich.:	A2B3C3D19E20 (1)
Weight, g/mol:	383.148121
ΔH_f, kcal/mol:	2.38
Dipole, Da:	6.62
IP(EA), eV:	-8.61(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methoxyethyl (E)-2-cyano-3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)C2=CC3=C(C=C2)OCCCO3)/C=C\4/C(=O)N(C(=S)S4)CC=C

DOS

IR

Vibrations