Geometry & MOs

Info

ID:

219954

PubChem CID:

85165082

Reduced:

F3O9C32H37 (1)

Stoich.:

A3B9C32D37 (1)

Weight, g/mol:

626.205987

ΔHf, kcal/mol:

-473.21

Dipole, Da:

6.61

IP(EA), eV:

 -9.7(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CC(CC25CO5)OC(=O)C(C6=CC=CC=C6)(C(F)(F)F)OC)C=O)OC(=O)C

DOS

IR

Vibrations