Geometry & MOs

Info

ID:

40170

PubChem CID:

8143678

Reduced:

BrO2N5H11C16 (1)

Stoich.:

AB2C5D11E16 (1)

Weight, g/mol:

385.01744

ΔHf, kcal/mol:

82.72

Dipole, Da:

4.73

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.486330

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[3-amino-5-(4-bromophenyl)pyrazol-4-ylidene]hydrazinyl]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)[O-])NN=C2C(=NN=C2N)C3=CC=C(C=C3)Br

DOS

IR

Vibrations