Geometry & MOs

Info

ID:

325687

PubChem CID:

126684484

Reduced:

N3O7C55H83 (1)

Stoich.:

A3B7C55D83 (1)

Weight, g/mol:

388.098998

ΔHf, kcal/mol:

-371.95

Dipole, Da:

5.32

IP(EA), eV:

 -9.12(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(cyanomethyl)-4-formamidopentanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCN1C(=O)[C@@H]2[C@H](C1=O)C(OC2C(C)(C)CC3=CC=CC=C3)C(C)(C)C(C)(C)C4[C@H]5[C@@H](C(O4)C(C)(COCC)N)C(=O)N(C5=O)C6=CC=CC=C6

DOS

IR

Vibrations