Geometry & MOs

Info

ID:	448884
PubChem CID:	135294258
Reduced:	FSO2N5C26H36 (1)
Stoich.:	ABC2D5E26F36 (1)
Weight, g/mol:	327.108228
ΔH_f, kcal/mol:	-101.81
Dipole, Da:	11.94
IP(EA), eV:	-8.4(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-hydroxy-5-[2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethylamino]benzoic acid

Drug info:

PubChemData

Smile

CC1=NC2=C(N1C3CC4CCC(C3)N4CCC(C5=CC=C(S5)F)NC=O)CCN(C2)C(=O)C(C)C

DOS

IR

Vibrations