Geometry & MOs

Info

ID:

313614

PubChem CID:

126616644

Reduced:

Cl2F3N3O4H30C36 (1)

Stoich.:

A2B3C3D4E30F36 (1)

Weight, g/mol:

485.280905

ΔHf, kcal/mol:

-195.72

Dipole, Da:

8.7

IP(EA), eV:

 -8.74(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,2S,5R)-N-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride

Drug info:

PubChemData

Smile

C1CC1C2=NC3=C(N2C4CN(C4)CC5=CC(=CC=C5)C(=O)O)C=C(C=C3)C(C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations