Geometry & MOs

Info

ID:	57848
PubChem CID:	24277763
Reduced:	ClO3N4H15C23 (1)
Stoich.:	AB3C4D15E23 (1)
Weight, g/mol:	348.12224
ΔH_f, kcal/mol:	58.6
Dipole, Da:	4.39
IP(EA), eV:	-9.37(-1.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-ethyl-1-(6-methyl-3-phenyl-2,1-benzoxazol-5-yl)triazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=NOC(=C2C=C1N3C(=C(N=N3)C(=O)O)C4=CC=CC=C4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations