Geometry & MOs

Info

ID:

132637

PubChem CID:

51389762

Reduced:

BrNO3H11C18 (1)

Stoich.:

ABC3D11E18 (1)

Weight, g/mol:

271.108754

ΔHf, kcal/mol:

26.89

Dipole, Da:

17.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.539121

Charge, e:

 0

Chem-info

IUPAC name:

4-chloro-1,5-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C(=O)C2=CNC3=CC=CC(=C3)C(=O)[O-])Br

DOS

IR

Vibrations