Geometry & MOs

Info

ID:	133329
PubChem CID:	51509285
Reduced:	S2O3N6H19C21 (1)
Stoich.:	A2B3C6D19E21 (1)
Weight, g/mol:	429.132471
ΔH_f, kcal/mol:	30.36
Dipole, Da:	8.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.087090
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]-1-(4-phenoxyphenyl)pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(N2)S[C@H](C)C(=O)NC3=CC=C(C=C3)S(=O)(=O)[N-]C4=NC=CC=N4

DOS

IR

Vibrations