Geometry & MOs

Info

ID:	171486
PubChem CID:	75383746
Reduced:	O5N7H13C19 (1)
Stoich.:	A5B7C13D19 (1)
Weight, g/mol:	344.184841
ΔH_f, kcal/mol:	37.86
Dipole, Da:	5.88
IP(EA), eV:	-9.51(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoylamino]heptanoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)N2C=CC(=N2)C(=O)O)NC(=O)C3=CN(N=N3)C4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations