Geometry & MOs

Info

ID:

134047

PubChem CID:

51631319

Reduced:

BrN2O4H16C24 (1)

Stoich.:

AB2C4D16E24 (1)

Weight, g/mol:

339.242296

ΔHf, kcal/mol:

16.5

Dipole, Da:

3.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.786378

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]-N-(pyridin-2-ylmethyl)methanamine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(=O)[O-])COC2=CC=C(C=C2)/C=C(\C#N)/C(=O)NC3=CC(=CC=C3)Br

DOS

IR

Vibrations