Geometry & MOs

Info

ID:	382964
PubChem CID:	134974419
Reduced:	NO2H18C25 (1)
Stoich.:	AB2C18D25 (1)
Weight, g/mol:	340.178693
ΔH_f, kcal/mol:	54.64
Dipole, Da:	5.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.335936
Charge, e:	0

Chem-info

IUPAC name:

methyl (12R,14E)-14-ethylidene-12-(hydroxymethyl)-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)/C=C(\C(=O)C2=CC=CC=C2)/[N+]3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations