Geometry & MOs

Info

ID:	50055
PubChem CID:	11539070
Reduced:	ClO6C22H27 (1)
Stoich.:	AB6C22D27 (1)
Weight, g/mol:	423.215806
ΔH_f, kcal/mol:	-238.01
Dipole, Da:	4.05
IP(EA), eV:	-8.9(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-(3-methoxy-8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC)CO

DOS

IR

Vibrations