Geometry & MOs

Info

ID:

165580

PubChem CID:

74570465

Reduced:

BrNO2H13C15 (1)

Stoich.:

ABC2D13E15 (1)

Weight, g/mol:

302.052075

ΔHf, kcal/mol:

17.6

Dipole, Da:

9.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.912740

Charge, e:

 -1

Chem-info

IUPAC name:

1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC(=CC=C2)Br)C)C=CC(=O)[O-]

DOS

IR

Vibrations