Geometry & MOs

Info

ID:	189003
PubChem CID:	77801993
Reduced:	S2N4O11C14H22 (1)
Stoich.:	A2B4C11D14E22 (1)
Weight, g/mol:	440.329045
ΔH_f, kcal/mol:	-413.5
Dipole, Da:	9.14
IP(EA), eV:	-8.96(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[[4-(4-heptylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)OC)C2=NC(=O)C(C(=N2)N)N.OS(=O)(=O)O.OS(=O)(=O)O

DOS

IR

Vibrations