Geometry & MOs

Info

ID:

335044

PubChem CID:

127253850

Reduced:

Cl2N4O9H24C29 (1)

Stoich.:

A2B4C9D24E29 (1)

Weight, g/mol:

552.210781

ΔHf, kcal/mol:

-225.34

Dipole, Da:

7.24

IP(EA), eV:

 -9.16(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC(=C(C=C4)Cl)[N+](=O)[O-])C(=O)[C@]15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl

DOS

IR

Vibrations