Geometry & MOs

Info

ID:	40887
PubChem CID:	8144907
Reduced:	BrNO3C19H23 (1)
Stoich.:	ABC3D19E23 (1)
Weight, g/mol:	391.07831
ΔH_f, kcal/mol:	-95.61
Dipole, Da:	12.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.103463
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(6-bromo-2-hydroxynaphthalen-1-yl)methyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CC[NH+](CC1)CC2=C(C=CC3=C2C=CC(=C3)Br)O

DOS

IR

Vibrations