Geometry & MOs

Info

ID:

436211

PubChem CID:

135195176

Reduced:

N7O8C47H49 (1)

Stoich.:

A7B8C47D49 (1)

Weight, g/mol:

295.194757

ΔHf, kcal/mol:

-227.29

Dipole, Da:

2.53

IP(EA), eV:

 -8.35(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3S)-3-(4-fluoro-2-methylphenyl)-4-methylhexan-2-yl] (2S)-2-aminopropanoate

Drug info:

PubChemData

Smile

C[C@H]([C@H](CC(=O)OC)C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)C5=C(C=C6C(=C5)C=CC7=C6N=C(N7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)OC4)OC

DOS

IR

Vibrations