Geometry & MOs

Info

ID:	27025
PubChem CID:	812830
Reduced:	ClO2N3C17H20 (1)
Stoich.:	AB2C3D17E20 (1)
Weight, g/mol:	311.079373
ΔH_f, kcal/mol:	-29.16
Dipole, Da:	2.6
IP(EA), eV:	-9.36(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(N-[(E)-3-carboxyprop-2-enoyl]anilino)benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NOC(=N2)C3CCN(CC3)C(=O)[C@@H](C)Cl

DOS

IR

Vibrations