Geometry & MOs

Info

ID:	39325
PubChem CID:	8140268
Reduced:	ClOS2N4H9C15 (1)
Stoich.:	ABC2D4E9F15 (1)
Weight, g/mol:	400.080553
ΔH_f, kcal/mol:	97.34
Dipole, Da:	4.61
IP(EA), eV:	-9.01(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[4-(difluoromethoxy)phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propan-1-one

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC(=O)C4=CC=C(S4)Cl

DOS

IR

Vibrations