Geometry & MOs

Info

ID:

180348

PubChem CID:

76618203

Reduced:

N3O8C31H46 (1)

Stoich.:

A3B8C31D46 (1)

Weight, g/mol:

532.240973

ΔHf, kcal/mol:

-287.6

Dipole, Da:

10.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.778606

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[(6-methylpyridin-3-yl)methoxy]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-[[5-(trifluoromethyl)-1H-indazol-3-yl]amino]acetamide

Drug info:

PubChemData

Smile

CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(C(=C(C1)C2=O)[NH2+]CC=C)O)C)OC)OC(=O)N)C)C)O)OC

DOS

IR

Vibrations