Geometry & MOs

Info

ID:	261730
PubChem CID:	103247865
Reduced:	BrNO2C16H20 (1)
Stoich.:	ABC2D16E20 (1)
Weight, g/mol:	270.080456
ΔH_f, kcal/mol:	-65.69
Dipole, Da:	5.29
IP(EA), eV:	-9.24(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-cyano-4-fluoroanilino)methyl]benzoic acid

Drug info:

PubChemData

Smile

C1CCC(=CC1)CCNCC2=C(C=C(C=C2)C(=O)O)Br

DOS

IR

Vibrations