Geometry & MOs

Info

ID:

309761

PubChem CID:

126557550

Reduced:

OSN7H19C29 (1)

Stoich.:

ABC7D19E29 (1)

Weight, g/mol:

527.216653

ΔHf, kcal/mol:

206.59

Dipole, Da:

9.39

IP(EA), eV:

 -8.56(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N'-[(2S,3R,4R)-2-[5-[(Z)-2-(5-cyanopyridin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-3,4-dimethyl-5-morpholin-4-yl-5-oxopentan-2-yl]carbamimidothioate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)NC2=CN=CC(=C2)C3=NC=C4C(=C3)/C(=C/5\C=C6C(=N5)C=CN=C6C7=CC=CS7)/NN4

DOS

IR

Vibrations