Geometry & MOs

Info

ID:	49288
PubChem CID:	11532657
Reduced:	FO2N5C25H36 (1)
Stoich.:	AB2C5D25E36 (1)
Weight, g/mol:	457.1001
ΔH_f, kcal/mol:	-136.33
Dipole, Da:	8.52
IP(EA), eV:	-8.41(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)N)N4CCCN(CC4)C5=CC(=CN=C5)F

DOS

IR

Vibrations