Geometry & MOs

Info

ID:

446131

PubChem CID:

135272597

Reduced:

ON3C10H10 (2)

Stoich.:

AB3C10D10 (2)

Weight, g/mol:

938.446389

ΔHf, kcal/mol:

53.4

Dipole, Da:

10.01

IP(EA), eV:

 -8.67(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

Drug info:

PubChemData

Smile

CC1=C(C2=C(C=C1)NN=C2)N3CCC4=C(C3=O)N=CN4C5CN(C5)C(=O)C=C

DOS

IR

Vibrations