Geometry & MOs

Info

ID:	133440
PubChem CID:	51527586
Reduced:	Cl2N2O2C22H31 (1)
Stoich.:	A2B2C2D22E31 (1)
Weight, g/mol:	381.078327
ΔH_f, kcal/mol:	-35.13
Dipole, Da:	0.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.808555
Charge, e:	-2

Chem-info

IUPAC name:

4-[2,5-dimethyl-3-[(Z)-(1-methyl-4-oxido-6-oxo-2-sulfanylidenepyrimidin-5-ylidene)methyl]pyrrol-1-yl]benzoate

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCNCC1=CC(=C(C=C1)OCC2=C(C=C(C=C2)Cl)Cl)OC

DOS

IR

Vibrations