Geometry & MOs

Info

ID:	422942
PubChem CID:	135118660
Reduced:	ClN2O4C20H27 (1)
Stoich.:	AB2C4D20E27 (1)
Weight, g/mol:	400.201159
ΔH_f, kcal/mol:	-194.38
Dipole, Da:	6.77
IP(EA), eV:	-9.55(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)Cl)C(=O)N2CCC3(CC2)[C@H]([C@](CCO3)(C)NC(=O)C)O

DOS

IR

Vibrations