Geometry & MOs

Info

ID:	302735
PubChem CID:	124393932
Reduced:	NO3H11C14 (2)
Stoich.:	AB3C11D14 (2)
Weight, g/mol:	472.06338
ΔH_f, kcal/mol:	-104.7
Dipole, Da:	8.92
IP(EA), eV:	-8.65(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC(=O)OC1=CC=C(C=C1)C(=O)[C@@H]2[C@H]([C@@]([C@@H]3N2C4=CC=CC=C4C=C3)(C#N)C(=O)OC)C5=CC=CO5

DOS

IR

Vibrations