Geometry & MOs

Info

ID:	133772
PubChem CID:	51588095
Reduced:	F2O2N5C17H17 (1)
Stoich.:	A2B2C5D17E17 (1)
Weight, g/mol:	408.251184
ΔH_f, kcal/mol:	-77.51
Dipole, Da:	2.9
IP(EA), eV:	-8.93(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(R)-[2-[4-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperazin-4-ium-1-yl]phenyl]-(1-methylimidazol-2-yl)methanol

Drug info:

PubChemData

Smile

CN1C=CN=C1[C@H](C2=CC(=CC=C2)OC)NC(=O)C3=NN(C=C3)C(F)F

DOS

IR

Vibrations