Geometry & MOs

Info

ID:	133708
PubChem CID:	51577364
Reduced:	ClN2O6H23C26 (1)
Stoich.:	AB2C6D23E26 (1)
Weight, g/mol:	445.97449
ΔH_f, kcal/mol:	-123.28
Dipole, Da:	1.44
IP(EA), eV:	-8.84(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

3-(4-bromophenyl)-2-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrazolo[1,5-a]pyrimidin-7-olate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC=C4Cl)ON2C5=CC=CC=C5

DOS

IR

Vibrations