Geometry & MOs

Info

ID:

313856

PubChem CID:

126618229

Reduced:

SN3O4H21C22 (1)

Stoich.:

AB3C4D21E22 (1)

Weight, g/mol:

593.218716

ΔHf, kcal/mol:

-69.02

Dipole, Da:

5.92

IP(EA), eV:

 -8.94(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[[5-chloro-4-(1-methylsulfonylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCC4=C3N=CC(=C4)/C=C/C(=O)O

DOS

IR

Vibrations