Geometry & MOs

Info

ID:	404507
PubChem CID:	135066568
Reduced:	N2O5H22C29 (1)
Stoich.:	A2B5C22D29 (1)
Weight, g/mol:	407.199762
ΔH_f, kcal/mol:	-11.05
Dipole, Da:	2.01
IP(EA), eV:	-8.99(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aS,9aS)-4a,9-dimethyl-3-[(E)-2-phenylethenyl]-4,9a-dihydropyridazino[3,4-b]indol-1-yl]-phenylmethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C3=CC=CC=C3[C@]4(C2=O)[C@H](O[C@@H](O4)C5=CC=CC=C5)C6=CC=CC=C6[N+](=O)[O-]

DOS

IR

Vibrations