Geometry & MOs

Info

ID:

171023

PubChem CID:

75312731

Reduced:

ClS2O3N4H14C16 (1)

Stoich.:

AB2C3D4E14F16 (1)

Weight, g/mol:

445.086792

ΔHf, kcal/mol:

37.53

Dipole, Da:

7.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.927683

Charge, e:

 -1

Chem-info

IUPAC name:

(7-chloro-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methyl N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidothioate;chloride

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)N=C(N)SCC3=NC(=O)C4C(=N3)C=CS4.[Cl-]

DOS

IR

Vibrations