Geometry & MOs

Info

ID:

166750

PubChem CID:

74728656

Reduced:

BrN3O4C23H27 (1)

Stoich.:

AB3C4D23E27 (1)

Weight, g/mol:

393.172679

ΔHf, kcal/mol:

-98.13

Dipole, Da:

9.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.780011

Charge, e:

 1

Chem-info

IUPAC name:

2-[[4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-1-ium-1-yl]methyl]-4aH-quinazolin-4-one

Drug info:

PubChemData

Smile

CC1CCCC2C1NC(=O)C(C2)C3CC(=NN3C(=O)CCC(=O)[O-])C4=CC=C(C=C4)Br

DOS

IR

Vibrations