Geometry & MOs

Info

ID:

45114

PubChem CID:

10508130

Reduced:

ClOS3H7C13 (2)

Stoich.:

ABC3D7E13 (2)

Weight, g/mol:

622.174687

ΔHf, kcal/mol:

12.43

Dipole, Da:

3.5

IP(EA), eV:

 -8.62(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[(6-amino-4-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-4-oxo-1H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]benzamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CSC2=C(C3=C(C4=C2C5=C(C(=C4SCC6=CC=CC=C6)Cl)SC(=O)S5)SC(=O)S3)Cl

DOS

IR

Vibrations