Geometry & MOs

Info

ID:	394164
PubChem CID:	135022441
Reduced:	N3S3O4H25C35 (1)
Stoich.:	A3B3C4D25E35 (1)
Weight, g/mol:	376.117155
ΔH_f, kcal/mol:	106.81
Dipole, Da:	11.34
IP(EA), eV:	-6.67(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-amino-4,6,6-tricyano-1-(2-methoxy-2-oxoethyl)-3-phenylcyclohexa-2,4-diene-1-carboxylate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2SC1=CC3=C(C(=C3O)C(=C4C(=O)C(=CC5=[N+](C6=CC=CC=C6S5)C)C4=O)C7=[N+](C8=CC=CC=C8S7)C)O

DOS

IR

Vibrations