Geometry & MOs

Info

ID:

228214

PubChem CID:

87563679

Reduced:

SCl4O4N8C63H76 (1)

Stoich.:

AB4C4D8E63F76 (1)

Weight, g/mol:

1182.443485

ΔHf, kcal/mol:

-115.47

Dipole, Da:

7.77

IP(EA), eV:

 -8.57(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-N-[[(3S,5S)-1-[(2,4-dichlorophenyl)methyl]-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;6-chloro-N-[[(3S,5S)-2-oxo-3-(2-piperidin-1-ylethyl)-1-(2-thiophen-3-ylbutyl)-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

CC[C@@H](CN1CC[C@H](N[C@H](C1=O)CCN2CCCCC2)CNC(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)C5=CSC=C5.C1CCN(CC1)CC[C@H]2C(=O)N(CC[C@H](N2)CNC(=O)C3=CC4=C(C=C3)C=C(C=C4)Cl)CC5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations