Geometry & MOs

Info

ID:	368869
PubChem CID:	127330839
Reduced:	O3N4C20H26 (1)
Stoich.:	A3B4C20D26 (1)
Weight, g/mol:	397.21139
ΔH_f, kcal/mol:	-81.47
Dipole, Da:	2.43
IP(EA), eV:	-8.55(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1-(2-hydroxybenzoyl)pyrrolidin-2-yl]methanone

Drug info:

PubChemData

Smile

CCN1C=NN=C1C2CCCN(C2)C(=O)C3=C(C4=C(CC(O4)(C)C)C=C3)O

DOS

IR

Vibrations