Geometry & MOs

Info

ID:

420205

PubChem CID:

135111827

Reduced:

SN7O7C39H49 (1)

Stoich.:

AB7C7D39E49 (1)

Weight, g/mol:

400.185903

ΔHf, kcal/mol:

-260.28

Dipole, Da:

4.49

IP(EA), eV:

 -9.28(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,8aS)-1-methyl-7-[2-[4-(tetrazol-1-yl)phenoxy]acetyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=CC=C3)NC(=O)C4=CSC(=N4)CC5=CC=CC=C5)O

DOS

IR

Vibrations