Geometry & MOs

Info

ID:	422328
PubChem CID:	135117647
Reduced:	O2N5C15H21 (1)
Stoich.:	A2B5C15D21 (1)
Weight, g/mol:	385.144471
ΔH_f, kcal/mol:	-6.45
Dipole, Da:	8.88
IP(EA), eV:	-9.13(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone

Drug info:

PubChemData

Smile

CCC1=NOC(C1)CNC2=NC(=CN=C2)C(=O)N3CCCC3

DOS

IR

Vibrations