Geometry & MOs

Info

ID:	308128
PubChem CID:	125317064
Reduced:	NO6C17H17 (1)
Stoich.:	AB6C17D17 (1)
Weight, g/mol:	420.161997
ΔH_f, kcal/mol:	-216.18
Dipole, Da:	4.64
IP(EA), eV:	-9.72(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(5R,6R)-5-[(1S,9aS)-2,3,4,9a-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-1-(3,5-dimethylphenyl)-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

COC(=O)C[C@@H]([C@@H]1C(=O)C(=CNC1=O)C(=O)OC)C2=CC=CC=C2

DOS

IR

Vibrations