Geometry & MOs

Info

ID:	40309
PubChem CID:	8143908
Reduced:	BrNOC16H22 (1)
Stoich.:	ABCD16E22 (1)
Weight, g/mol:	372.185807
ΔH_f, kcal/mol:	-34.57
Dipole, Da:	4.61
IP(EA), eV:	-8.9(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(3-methylbutyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCCCCC[C@H]1C[C@H]1C(=O)NC2=CC=C(C=C2)Br

DOS

IR

Vibrations