Geometry & MOs

Info

ID:	296707
PubChem CID:	117589329
Reduced:	N5O5C16H19 (1)
Stoich.:	A5B5C16D19 (1)
Weight, g/mol:	350.13789
ΔH_f, kcal/mol:	-49.57
Dipole, Da:	9.55
IP(EA), eV:	-9.26(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenyl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

C1CCN(C(C1)CCO)C2=NN(N=C2C(=O)O)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations