Geometry & MOs

Info

ID:

165747

PubChem CID:

74591066

Reduced:

NOBr2C20H26 (1)

Stoich.:

ABC2D20E26 (1)

Weight, g/mol:

392.96052

ΔHf, kcal/mol:

2.94

Dipole, Da:

9.76

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.027864

Charge, e:

 0

Chem-info

IUPAC name:

3-[(4-bromothiophen-2-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Br)Br)C[NH2+]C(C)CCC2=CC=CC=C2

DOS

IR

Vibrations