Geometry & MOs

Info

ID:	43440
PubChem CID:	10321301
Reduced:	NPSO5C21H36 (1)
Stoich.:	ABCD5E21F36 (1)
Weight, g/mol:	445.236542
ΔH_f, kcal/mol:	-315.26
Dipole, Da:	5.6
IP(EA), eV:	-9.04(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[5-butyl-3-(cyclohexanecarbonyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CCC(CCC1=CC=C(S1)C(=O)CCCCC2CCCCC2)(COP(=O)(O)O)N

DOS

IR

Vibrations