Geometry & MOs

Info

ID:

416009

PubChem CID:

135089014

Reduced:

O6N7C35H53 (1)

Stoich.:

A6B7C35D53 (1)

Weight, g/mol:

349.146013

ΔHf, kcal/mol:

-261.61

Dipole, Da:

6.58

IP(EA), eV:

 -8.97(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)C(=O)CCC3=C(N(N=C3C)C)C)C(C)C

DOS

IR

Vibrations