Geometry & MOs

Info

ID:	317709
PubChem CID:	126645243
Reduced:	ClN2O2C22H23 (1)
Stoich.:	AB2C2D22E23 (1)
Weight, g/mol:	422.256943
ΔH_f, kcal/mol:	-39.59
Dipole, Da:	3.73
IP(EA), eV:	-8.15(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[3-(8-tert-butyl-2,2-dimethyl-4,5-dihydro-3H-1,5-benzoxazepin-6-yl)phenyl]azetidine-3-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1CN(C1)C2=CC(=CC=C2)N3C4CCCC4C5=C3C=CC(=C5)Cl

DOS

IR

Vibrations