Geometry & MOs

Info

ID:	32124
PubChem CID:	4266168
Reduced:	BrN2O5H15C21 (1)
Stoich.:	AB2C5D15E21 (1)
Weight, g/mol:	495.074505
ΔH_f, kcal/mol:	-103.99
Dipole, Da:	3.59
IP(EA), eV:	-9.17(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C3(C1=O)C4=C(C(=O)N3CCO)OC5=C(C4=O)C=C(C=C5)Br

DOS

IR

Vibrations