Geometry & MOs

Info

ID:	89994
PubChem CID:	49965757
Reduced:	BrO2N4H15C16 (1)
Stoich.:	AB2C4D15E16 (1)
Weight, g/mol:	546.211449
ΔH_f, kcal/mol:	29.85
Dipole, Da:	5.55
IP(EA), eV:	-8.89(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(E)-[2-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-cyano-4,5,6,7-tetrahydrochromen-8-ylidene]methyl]-2-methoxyphenoxy]acetamide

Drug info:

PubChemData

Smile

CCC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=C(C=C3)OC)Br

DOS

IR

Vibrations