Geometry & MOs

Info

ID:

166183

PubChem CID:

74646875

Reduced:

N3O4C26H34 (1)

Stoich.:

A3B4C26D34 (1)

Weight, g/mol:

326.117904

ΔHf, kcal/mol:

-100.16

Dipole, Da:

1.95

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.127725

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-1-methyl-1-[(4-oxo-4aH-quinazolin-2-yl)methyl]urea

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC[NH+](CC1)CC2=CC=C(C=C2)OC)NC(=O)C=CC3=CC=C(C=C3)OC

DOS

IR

Vibrations