Geometry & MOs

Info

ID:	166631
PubChem CID:	74718339
Reduced:	OSN3C29H32 (1)
Stoich.:	ABC3D29E32 (1)
Weight, g/mol:	344.172265
ΔH_f, kcal/mol:	87.19
Dipole, Da:	15.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.957017
Charge, e:	-1

Chem-info

IUPAC name:

8-methoxy-4-oxo-3-(pyridin-3-ylmethylideneamino)-2,4a,5,5a,6,7,8,9,9a,9b-decahydro-1H-pyrimido[5,4-b]indol-2-olate

Drug info:

PubChemData

Smile

CCC[NH+]1CCC2(CC1)N3C(CC(=N3)C4=CC=C(C=C4)SC5=CC=CC=C5)C6=CC=CC=C6O2

DOS

IR

Vibrations