Geometry & MOs

Info

ID:

228103

PubChem CID:

87563456

Reduced:

CHO (12)

Stoich.:

ABC (12)

Weight, g/mol:

1162.630559

ΔHf, kcal/mol:

-480.94

Dipole, Da:

5.14

IP(EA), eV:

 -11.0(-2.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-N-[[(3S,5S)-2-oxo-1-[(2R)-2-phenylbutyl]-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[2-oxo-1-(2-phenylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

C(C(C(=O)O)O)C(=O)OC(=O)/C=C\C(=O)OC(=O)CC(C(=O)O)O

DOS

IR

Vibrations