Geometry & MOs

Info

ID:	333383
PubChem CID:	127251935
Reduced:	FSO2N5C20H26 (1)
Stoich.:	ABC2D5E20F26 (1)
Weight, g/mol:	447.174039
ΔH_f, kcal/mol:	-76.39
Dipole, Da:	4.98
IP(EA), eV:	-8.99(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)N2CCC(C2)C3=NC4=C(CCN(C4)C)C(=N3)NC)F

DOS

IR

Vibrations