Geometry & MOs

Info

ID:	323079
PubChem CID:	126672135
Reduced:	BrNSO2H10C14 (1)
Stoich.:	ABCD2E10F14 (1)
Weight, g/mol:	450.172562
ΔH_f, kcal/mol:	5.37
Dipole, Da:	3.48
IP(EA), eV:	-8.88(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-(1-benzylpyrazol-3-yl)-4-cyanopiperidin-4-yl]methyl 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Br

DOS

IR

Vibrations