Geometry & MOs

Info

ID:	147682
PubChem CID:	53787339
Reduced:	S2O8N11H31C33 (1)
Stoich.:	A2B8C11D31E33 (1)
Weight, g/mol:	383.140055
ΔH_f, kcal/mol:	-109.57
Dipole, Da:	5.89
IP(EA), eV:	-9.01(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-N-(2-morpholin-4-ylethyl)-3-phenyl-2H-isoindole-1-carboxamide

Drug info:

PubChemData

Smile

CC(=O)N(C1=CC=C(C=C1)C2=NC=C(C(=O)N2)C(=O)N(C3[C@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O)C(=O)C(C6=CC=CC=C6)N)C(=O)CN

DOS

IR

Vibrations