Geometry & MOs

Info

ID:

133015

PubChem CID:

51461971

Reduced:

SCl2N2O4H18C20 (1)

Stoich.:

AB2C2D4E18F20 (1)

Weight, g/mol:

487.285521

ΔHf, kcal/mol:

-149.09

Dipole, Da:

3.5

IP(EA), eV:

 -9.19(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[(5-oxo-4-prop-2-enyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[4-(pyrrolidin-1-ium-1-ylmethyl)cyclohexyl]acetamide

Drug info:

PubChemData

Smile

C[C@@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](C)OC(=O)C2=CC3=C(C=C2)SCC(=O)N3

DOS

IR

Vibrations