Geometry & MOs

Info

ID:

394542

PubChem CID:

135023158

Reduced:

H3C5 (20)

Stoich.:

A3B5 (20)

Weight, g/mol:

424.094688

ΔHf, kcal/mol:

406.88

Dipole, Da:

2.53

IP(EA), eV:

 -7.84(-1.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-acetyl-4-hydroxy-1-(2-hydroxybenzoyl)naphtho[2,1-c]isochromen-5-one

Drug info:

PubChemData

Smile

CC1=C2C=CC3=C1CCC4=C3C=CC(=C4C)C5=CC=C(C=C5)C6=CC=C7C8=CC=C(C9=CC=C(C=C9)C1=CC=C3C4=CC=C(C5=CC=C(C=C5)C5=CC=C9C%10=CC=C(C%11=CC=C2C=C%11)C2=CC=CC(=C2%10)C2=C9C5=CC=C2)C2=CC=CC(=C24)C2=C3C1=CC=C2)C1=CC=CC(=C18)C1=C7C6=CC=C1

DOS

IR

Vibrations