Geometry & MOs

Info

ID:	29011
PubChem CID:	831107
Reduced:	SN3O3H13C16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	259.157229
ΔH_f, kcal/mol:	32.12
Dipole, Da:	4.19
IP(EA), eV:	-8.64(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (2E)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)propanoate

Drug info:

PubChemData

Smile

CC1=NN(C(=O)[C@H]1SC2=CC=CC=C2[N+](=O)[O-])C3=CC=CC=C3

DOS

IR

Vibrations