Geometry & MOs

Info

ID:

195496

PubChem CID:

78694924

Reduced:

BrNO2S2H13C17 (1)

Stoich.:

ABC2D2E13F17 (1)

Weight, g/mol:

406.96493

ΔHf, kcal/mol:

47.15

Dipole, Da:

2.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.985365

Charge, e:

 0

Chem-info

IUPAC name:

5-(1,3-benzothiazol-2-yl)-6-(5-bromothiophen-2-yl)hex-5-enoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC=C(S3)Br)CCCC(=O)[O-]

DOS

IR

Vibrations