Geometry & MOs

Info

ID:	127219
PubChem CID:	50995046
Reduced:	ON3H25C26 (1)
Stoich.:	AB3C25D26 (1)
Weight, g/mol:	400.178693
ΔH_f, kcal/mol:	39.63
Dipole, Da:	4.95
IP(EA), eV:	-8.75(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[5-[[3-(dimethylamino)benzoyl]amino]-2-methylphenyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC)C3=CC4=C(C=C3)C=CN=C4

DOS

IR

Vibrations