Geometry & MOs

Info

ID:	140554
PubChem CID:	52718004
Reduced:	F2N3O3C22H24 (1)
Stoich.:	A2B3C3D22E24 (1)
Weight, g/mol:	415.170748
ΔH_f, kcal/mol:	-149.57
Dipole, Da:	10.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836462
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1CC[NH+](CC1)CC2=CC(=C(C=C2)F)F)N3C4=CC=CC=C4OC3=O

DOS

IR

Vibrations