Geometry & MOs

Info

ID:	244971
PubChem CID:	99431766
Reduced:	BrSN2O5C17H21 (1)
Stoich.:	ABC2D5E17F21 (1)
Weight, g/mol:	428.154764
ΔH_f, kcal/mol:	-176.75
Dipole, Da:	4.67
IP(EA), eV:	-9.24(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[1-[3-(2,5-difluorophenyl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

C1CCN(C1)[C@@H]2CS(=O)(=O)C[C@H]2NC(=O)C3=CC4=C(C(=C3)Br)OCCO4

DOS

IR

Vibrations