Geometry & MOs

Info

ID:	192291
PubChem CID:	78253283
Reduced:	O3N4C22H24 (1)
Stoich.:	A3B4C22D24 (1)
Weight, g/mol:	473.04088
ΔH_f, kcal/mol:	-17.57
Dipole, Da:	10.16
IP(EA), eV:	-8.59(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-bromophenyl)-6-hydroxy-2-sulfanylidene-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC1C2C(C(C(=O)NC2N(N1)C3=CC=CC=C3)C#N)C4=C(C=C(C=C4)OC)OC

DOS

IR

Vibrations