Geometry & MOs

Info

ID:	133296
PubChem CID:	51504969
Reduced:	S2N3O4C19H23 (1)
Stoich.:	A2B3C4D19E23 (1)
Weight, g/mol:	471.97286
ΔH_f, kcal/mol:	-104.8
Dipole, Da:	6.71
IP(EA), eV:	-8.92(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

(2S)-2-[4-[(Z)-[1-(3-bromophenyl)-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene]methyl]phenoxy]propanoate

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)S(=O)(=O)NC[C@@H](C3=CC=CC=C3OC)N(C)C)SC1=O

DOS

IR

Vibrations