Geometry & MOs

Info

ID:

191144

PubChem CID:

78110477

Reduced:

O4N5C26H29 (2)

Stoich.:

A4B5C26D29 (2)

Weight, g/mol:

471.174039

ΔHf, kcal/mol:

-157.85

Dipole, Da:

12.16

IP(EA), eV:

 -7.53(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[2-fluoro-5-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

Drug info:

PubChemData

Smile

COC(=O)NC(C1=CC=CC=N1)C(=O)N2CCCC2C3=NC=C(N3)C4=CC=C(C=C4)C5=CC6=C(C=C5)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=N9)NC(=O)OC)OCCCCCCCCO6

DOS

IR

Vibrations