Geometry & MOs

Info

ID:	421923
PubChem CID:	135116852
Reduced:	NOC12H16 (2)
Stoich.:	ABC12D16 (2)
Weight, g/mol:	331.251129
ΔH_f, kcal/mol:	-60.96
Dipole, Da:	1.42
IP(EA), eV:	-8.94(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,6aR)-5-[methyl-[[3-(3-methylbutoxy)phenyl]methyl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2C[C@H]([C@@H](C2)O)CC3=CC=NC=C3

DOS

IR

Vibrations