Geometry & MOs

Info

ID:	245579
PubChem CID:	99455160
Reduced:	O2S2N4H22C25 (1)
Stoich.:	A2B2C4D22E25 (1)
Weight, g/mol:	414.055339
ΔH_f, kcal/mol:	20.58
Dipole, Da:	3.12
IP(EA), eV:	-8.24(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2[C@H]([C@H](CC2=O)C(=O)NC3=CC(=CC=C3)N4C=CNC4=S)C5=CC=CS5

DOS

IR

Vibrations