Geometry & MOs

Info

ID:	421565
PubChem CID:	135116237
Reduced:	OCl2N2C19H28 (1)
Stoich.:	AB2C2D19E28 (1)
Weight, g/mol:	405.157623
ΔH_f, kcal/mol:	-46.92
Dipole, Da:	5.18
IP(EA), eV:	-8.68(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-1-(1-benzoxepine-4-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)C1C[C@@H]2CC(C[C@@H]2C1)N(C)CC3=C(C(=CC(=C3)Cl)Cl)OC

DOS

IR

Vibrations