Geometry & MOs

Info

ID:	244990
PubChem CID:	99431953
Reduced:	BrN2O4H23C24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	482.08412
ΔH_f, kcal/mol:	-94.91
Dipole, Da:	1.16
IP(EA), eV:	-9.23(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)C2=CC3=C(C=C2)OCC(=O)N3)C(=O)[C@H]4C[C@H]4C5=CC(=CC=C5)Br

DOS

IR

Vibrations