Geometry & MOs

Info

ID:	333387
PubChem CID:	127251939
Reduced:	SO3N5C22H29 (1)
Stoich.:	AB3C5D22E29 (1)
Weight, g/mol:	443.199111
ΔH_f, kcal/mol:	-88.46
Dipole, Da:	8.28
IP(EA), eV:	-9.1(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations