Geometry & MOs

Info

ID:	49965
PubChem CID:	11538445
Reduced:	ClON3C23H24 (1)
Stoich.:	ABC3D23E24 (1)
Weight, g/mol:	394.030954
ΔH_f, kcal/mol:	8.98
Dipole, Da:	6.85
IP(EA), eV:	-9.4(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4,7-dichloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5,6-dihydroxy-1,3-dihydroisoindole-2-carbothioamide

Drug info:

PubChemData

Smile

C1CCC(CC1)N2CCC(C2=O)CC3=C(C=C(C=C3)C4=CN=C(C=C4)C#N)Cl

DOS

IR

Vibrations