Geometry & MOs

Info

ID:

89995

PubChem CID:

49965770

Reduced:

N4O7C29H30 (1)

Stoich.:

A4B7C29D30 (1)

Weight, g/mol:

658.33665

ΔHf, kcal/mol:

-171.78

Dipole, Da:

7.52

IP(EA), eV:

 -9.12(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)/C=C/2\CCCC3=C2OC(=C(C3C4=CC(=C(C=C4)OCC(=O)N)OC)C#N)N)OCC(=O)N

DOS

IR

Vibrations