Geometry & MOs

Info

ID:	312307
PubChem CID:	126604223
Reduced:	NCl2O4H21C25 (1)
Stoich.:	AB2C4D21E25 (1)
Weight, g/mol:	268.121178
ΔH_f, kcal/mol:	-92.37
Dipole, Da:	8.02
IP(EA), eV:	-8.95(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-[4-[propyl(prop-2-ynyl)amino]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1/C(=C\C2=C(C=C(C=C2)N(CC3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Cl)OCO1)/C(=O)O

DOS

IR

Vibrations