Geometry & MOs

Info

ID:	28867
PubChem CID:	830138
Reduced:	ClSN5H8C12 (1)
Stoich.:	ABC5D8E12 (1)
Weight, g/mol:	336.111007
ΔH_f, kcal/mol:	122.58
Dipole, Da:	4.02
IP(EA), eV:	-8.76(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S)-1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1N2C(=NNC2=S)C3=NC=CN=C3)Cl

DOS

IR

Vibrations