Geometry & MOs

Info

ID:

414739

PubChem CID:

135087700

Reduced:

O5N6C31H44 (1)

Stoich.:

A5B6C31D44 (1)

Weight, g/mol:

422.083384

ΔHf, kcal/mol:

-99.48

Dipole, Da:

7.01

IP(EA), eV:

 -8.25(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(4aS,8aS)-7-(3,4-dichloro-2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol

Drug info:

PubChemData

Smile

CC(C)[C@@H]1C(=O)NCCN2C=CN=C2C3=CC(=C(C=C3)OC)OCCN(CC(=O)N1)C(=O)[C@@H]4CCCN5[C@@H]4CCCC5

DOS

IR

Vibrations