Geometry & MOs

Info

ID:	38447
PubChem CID:	8071739
Reduced:	ON3C15H21 (1)
Stoich.:	AB3C15D21 (1)
Weight, g/mol:	373.154362
ΔH_f, kcal/mol:	-27.19
Dipole, Da:	4.42
IP(EA), eV:	-8.6(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[1-[(2-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-ium-1-yl]ethanol

Drug info:

PubChemData

Smile

CCC1=NC(=C(C2=C1CCCC2)C#N)NC[C@H](C)O

DOS

IR

Vibrations