Geometry & MOs

Info

ID:	163716
PubChem CID:	58874585
Reduced:	SN5O6C26H27 (1)
Stoich.:	AB5C6D26E27 (1)
Weight, g/mol:	423.108228
ΔH_f, kcal/mol:	-102.59
Dipole, Da:	8.56
IP(EA), eV:	-9.11(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[methyl-[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]carbamoyl]benzoic acid

Drug info:

PubChemData

Smile

C1CCN(C1)CCNC2=C(C=C(C=C2)C(=O)NC3=CC=CC(=C3)C(=O)NS(=O)(=O)C4=CC=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations