Geometry & MOs

Info

ID:

437221

PubChem CID:

135216069

Reduced:

N4H30C51 (1)

Stoich.:

A4B30C51 (1)

Weight, g/mol:

564.297265

ΔHf, kcal/mol:

288.87

Dipole, Da:

5.38

IP(EA), eV:

 -8.13(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[4-[(Z)-1-[5-[[(3R,6S)-1-(dimethylcarbamoyl)-6-methylpiperidin-3-yl]amino]-3-(methylideneamino)-1H-pyrazol-4-yl]prop-1-enyl]-2-fluorophenyl]methyl]-4,5-dimethyl-1,3-oxazole-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3C=CC=CC3N2C4=CC5=CC6=C(C=C5C=C4)C7=CC(=CC8=C7N6C9=C8C=C1C=CC(=CC1=C9)N1C2=CC=CC=C2C2=CC=CC=C21)C#N

DOS

IR

Vibrations