Geometry & MOs

Info

ID:	329760
PubChem CID:	127246627
Reduced:	O2N4C19H20 (1)
Stoich.:	A2B4C19D20 (1)
Weight, g/mol:	336.169859
ΔH_f, kcal/mol:	-9.41
Dipole, Da:	7.04
IP(EA), eV:	-8.4(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzotriazol-1-yl)-1-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1)C2CCN(C2)C(=O)C3=CNC4=C3C=C(C=C4)OC

DOS

IR

Vibrations