Geometry & MOs

Info

ID:	327626
PubChem CID:	126690555
Reduced:	SN5C28H37 (1)
Stoich.:	AB5C28D37 (1)
Weight, g/mol:	410.220557
ΔH_f, kcal/mol:	46.45
Dipole, Da:	4.34
IP(EA), eV:	-8.22(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4,5-dihydroxypiperidine-1-carboxylate

Drug info:

PubChemData

Smile

CCC1CCN(CC1)C2=CC[C@H](C(C2)C)NC3=NC=NC4=C3SC=C4CCC5=CC=C(C=C5)N

DOS

IR

Vibrations