Geometry & MOs

Info

ID:	333347
PubChem CID:	127251899
Reduced:	O4N5C23H29 (1)
Stoich.:	A4B5C23D29 (1)
Weight, g/mol:	415.167811
ΔH_f, kcal/mol:	-111.15
Dipole, Da:	9.12
IP(EA), eV:	-8.92(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N1CCC2=C(C1)N=C(N=C2NC)C3CCN(C3)C(=O)C4=C(C=CC=C4OC)OC

DOS

IR

Vibrations