Geometry & MOs

Info

ID:	50027
PubChem CID:	11538865
Reduced:	N3O5C22H27 (1)
Stoich.:	A3B5C22D27 (1)
Weight, g/mol:	414.180424
ΔH_f, kcal/mol:	-195.02
Dipole, Da:	3.12
IP(EA), eV:	-8.93(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]acetate

Drug info:

PubChemData

Smile

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=C2)C3=CC=C(C=C3)OC(CC)C(=O)O

DOS

IR

Vibrations