Geometry & MOs

Info

ID:	329730
PubChem CID:	127246597
Reduced:	SO2N5C14H19 (1)
Stoich.:	AB2C5D14E19 (1)
Weight, g/mol:	322.154209
ΔH_f, kcal/mol:	-18.99
Dipole, Da:	6.21
IP(EA), eV:	-9.42(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1)C2CCN(C2)S(=O)(=O)C3=CN(N=C3C)C

DOS

IR

Vibrations