Geometry & MOs

Info

ID:	328646
PubChem CID:	126726237
Reduced:	NO3H17C20 (1)
Stoich.:	AB3C17D20 (1)
Weight, g/mol:	459.190654
ΔH_f, kcal/mol:	-35.62
Dipole, Da:	4.28
IP(EA), eV:	-8.54(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[[6-[(4-ethyltriazol-1-yl)methyl]-3-hydroxy-4-oxopyran-2-yl]methylamino]phenyl]-N-methylbenzamide

Drug info:

PubChemData

Smile

C=C1C=COC(=C1O)C(=O)NCC2=CC=C(C=C2)C3=CC=CC=C3

DOS

IR

Vibrations