Geometry & MOs

Info

ID:	423430
PubChem CID:	135119492
Reduced:	O2N3C20H25 (1)
Stoich.:	A2B3C20D25 (1)
Weight, g/mol:	293.154642
ΔH_f, kcal/mol:	-43.82
Dipole, Da:	4.19
IP(EA), eV:	-8.8(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,6aS)-5-[(3-chloro-4-methylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1C(=O)C)NCC2(CCCC2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations