Geometry & MOs

Info

ID:	425969
PubChem CID:	135133788
Reduced:	OF2N3C12H15 (1)
Stoich.:	AB2C3D12E15 (1)
Weight, g/mol:	666.194666
ΔH_f, kcal/mol:	-81.92
Dipole, Da:	2.88
IP(EA), eV:	-8.91(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[2-[2-chloro-4-(1-methylsulfonylpiperidin-4-yl)anilino]-5-methylpyrimidin-4-yl]-2-[(1R)-1-(3-chlorophenyl)propyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

Drug info:

PubChemData

Smile

CCC(C)(/C(=N/N)/C=NC1=C(C=C(C=C1)F)F)O

DOS

IR

Vibrations