Geometry & MOs

Info

ID:

84225

PubChem CID:

49865073

Reduced:

NO3H24C25 (1)

Stoich.:

AB3C24D25 (1)

Weight, g/mol:

590.171432

ΔHf, kcal/mol:

-32.03

Dipole, Da:

4.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.066018

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S)-1-[[2-[3-chloro-5-[[2-(dimethylamino)-2-oxoethyl]amino]-2-methyl-6-oxopyrazin-1-yl]-2-phenylacetyl]amino]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

Drug info:

PubChemData

Smile

CCCOC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=[N+](C=C3)CC4=CC=CC(=C4)C)/O2

DOS

IR

Vibrations