Geometry & MOs

Info

ID:	185297
PubChem CID:	77282004
Reduced:	N3O3H14C15 (1)
Stoich.:	A3B3C14D15 (1)
Weight, g/mol:	448.106887
ΔH_f, kcal/mol:	-68.45
Dipole, Da:	3.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.192538
Charge, e:	0

Chem-info

IUPAC name:

sodium;[2-[[(1S,9R,13E)-13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-3,6,10-trien-1-yl]iminomethyl]phenyl] sulfate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=[NH+]C3=C(C2=O)N(C(=O)N(C3=O)C)C

DOS

IR

Vibrations