Geometry & MOs

Info

ID:	39328
PubChem CID:	8140280
Reduced:	OSN4H18C20 (1)
Stoich.:	ABC4D18E20 (1)
Weight, g/mol:	391.110296
ΔH_f, kcal/mol:	74.31
Dipole, Da:	3.63
IP(EA), eV:	-8.8(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]phenyl]propanamide

Drug info:

PubChemData

Smile

CCCC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=CC=CC=C4N3)N=N2

DOS

IR

Vibrations