Geometry & MOs

Info

ID:

307216

PubChem CID:

125292493

Reduced:

SO2N4C22H26 (1)

Stoich.:

AB2C4D22E26 (1)

Weight, g/mol:

535.268236

ΔHf, kcal/mol:

-23.48

Dipole, Da:

6.21

IP(EA), eV:

 -9.12(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[2-[(1S,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-3-(2H-indol-3-yl)propanoate

Drug info:

PubChemData

Smile

CCCNC(=O)[C@H]1CCCN(C1)C2=NC(=O)[C@H]3C(=N2)C(=CS3)C4=CC=CC=C4C

DOS

IR

Vibrations