Geometry & MOs

Info

ID:	323984
PubChem CID:	126676715
Reduced:	BrN7H44C54 (1)
Stoich.:	AB7C44D54 (1)
Weight, g/mol:	305.199094
ΔH_f, kcal/mol:	322.35
Dipole, Da:	4.11
IP(EA), eV:	-7.97(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[3-(hydroxymethyl)phenyl]-2-methylpiperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC4=NC5=C(C(=C4)CC6=CN(N=C6)CC7=CC(=CC=C7)Br)NNN5C(C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations