Geometry & MOs

Info

ID:	158130
PubChem CID:	56463032
Reduced:	ClOSN5H10C16 (1)
Stoich.:	ABCD5E10F16 (1)
Weight, g/mol:	410.202799
ΔH_f, kcal/mol:	100.07
Dipole, Da:	3.62
IP(EA), eV:	-9.53(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylbutanoyl)-N-(3-phenylsulfanylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=NN=C(S2)NC(=O)C3=CN4C=CN=C4C=C3)Cl

DOS

IR

Vibrations