Geometry & MOs

Info

ID:	133500
PubChem CID:	51536748
Reduced:	NCl2O4H11C15 (1)
Stoich.:	AB2C4D11E15 (1)
Weight, g/mol:	455.243359
ΔH_f, kcal/mol:	-117.1
Dipole, Da:	3.56
IP(EA), eV:	-9.46(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-benzhydryl-2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide

Drug info:

PubChemData

Smile

COC(=O)CC1=CC=C(C=C1)OC(=O)C2=C(C=CC(=N2)Cl)Cl

DOS

IR

Vibrations