Geometry & MOs

Info

ID:	422789
PubChem CID:	135118412
Reduced:	SN5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	384.171689
ΔH_f, kcal/mol:	81.97
Dipole, Da:	2.39
IP(EA), eV:	-8.84(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[[2-(4-chlorophenyl)pyrimidin-5-yl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

CC1=NC=C2CCC3(C2=N1)CCCN(C3)C4=C5C=CSC5=NC=N4

DOS

IR

Vibrations