Geometry & MOs

Info

ID:

414249

PubChem CID:

135087205

Reduced:

SN6O7C36H46 (1)

Stoich.:

AB6C7D36E46 (1)

Weight, g/mol:

318.194343

ΔHf, kcal/mol:

-200.63

Dipole, Da:

8.6

IP(EA), eV:

 -8.71(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](COC2=CC=C(C[C@@H](C(=O)N1)NC(=O)CC3=CSC(=N3)C)C=C2)CC4=CC=CC=C4)C(C)C)[C@@H](C)O

DOS

IR

Vibrations