Geometry & MOs

Info

ID:

418178

PubChem CID:

135103766

Reduced:

S2O6N9C37H51 (1)

Stoich.:

A2B6C9D37E51 (1)

Weight, g/mol:

305.221561

ΔHf, kcal/mol:

-161.87

Dipole, Da:

12.05

IP(EA), eV:

 -8.41(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N[C@@H](C(=O)N1)C)C(C)C)C(=O)C3=NN(C(=C3)C)C)CC4=CC=CC=C4)CCSC

DOS

IR

Vibrations