Geometry & MOs

Info

ID:

85562

PubChem CID:

49876891

Reduced:

NSCl2O2H24C26 (1)

Stoich.:

ABC2D2E24F26 (1)

Weight, g/mol:

437.024192

ΔHf, kcal/mol:

6.7

Dipole, Da:

7.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750250

Charge, e:

 -1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=CC(=NC3=C2C4=C(S3)CCCC4)C5=CC(=C(C=C5OC)OC)Cl.[Cl-]

DOS

IR

Vibrations