Geometry & MOs

Info

ID:	162117
PubChem CID:	57393662
Reduced:	ClN8C20H31 (1)
Stoich.:	AB8C20D31 (1)
Weight, g/mol:	467.319958
ΔH_f, kcal/mol:	51.23
Dipole, Da:	3.23
IP(EA), eV:	-8.66(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[(4-tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-(4-fluorophenyl)phenyl]acetic acid

Drug info:

PubChemData

Smile

CCNC1=NC(=NC(=N1)N2CCN(CC2)CCN(C)C)NC3=C(C=CC(=C3)Cl)C

DOS

IR

Vibrations