Geometry & MOs

Info

ID:	229945
PubChem CID:	87569609
Reduced:	ClOSN7C25H34 (1)
Stoich.:	ABCD7E25F34 (1)
Weight, g/mol:	517.122496
ΔH_f, kcal/mol:	36.7
Dipole, Da:	5.85
IP(EA), eV:	-8.73(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)N(CC3=CSC=C3)C(=NC)NC#N)C)Cl

DOS

IR

Vibrations