Geometry & MOs

Info

ID:	192371
PubChem CID:	78262504
Reduced:	SO2N5C21H31 (1)
Stoich.:	AB2C5D21E31 (1)
Weight, g/mol:	431.235497
ΔH_f, kcal/mol:	-56.97
Dipole, Da:	5.31
IP(EA), eV:	-8.88(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,4-dimethylphenyl)-6-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)CSC2NC3C(CNN3C4=CC(=C(C=C4)C)C)C(=O)N2

DOS

IR

Vibrations