Geometry & MOs

Info

ID:	148011
PubChem CID:	53787673
Reduced:	N2S2O5C37H48 (1)
Stoich.:	A2B2C5D37E48 (1)
Weight, g/mol:	378.230728
ΔH_f, kcal/mol:	-159.15
Dipole, Da:	8.12
IP(EA), eV:	-8.2(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(piperidin-1-ylmethyl)phenoxy]butyl]isoindol-1-ol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1O)CN(C)CCO)C2=C(SC=C2)C(=O)C3=C(C=CS3)C4=CC(=C(C(=C4)C(C)(C)C)O)CN(C)CCO

DOS

IR

Vibrations