Geometry & MOs

Info

ID:	139263
PubChem CID:	52500935
Reduced:	SO3N5C24H32 (1)
Stoich.:	AB3C5D24E32 (1)
Weight, g/mol:	444.204907
ΔH_f, kcal/mol:	1.52
Dipole, Da:	9.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.959965
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-N-[(2S)-1-(2-methoxyphenyl)propan-2-yl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCC[C@H](C1)CN2CCN(CC2)C3=CC=CC=[NH+]3)SC4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations