Geometry & MOs

Info

ID:	228213
PubChem CID:	87563676
Reduced:	OSCl3N3H12C14 (1)
Stoich.:	ABC3D3E12F14 (1)
Weight, g/mol:	1182.443485
ΔH_f, kcal/mol:	-23.13
Dipole, Da:	5.08
IP(EA), eV:	-8.53(-1.26)
Spin(S_z, 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-[(2R)-2-thiophen-3-ylbutyl]-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC=C1N)NC(=S)NC(=O)C2=CC(=C(C=C2)Cl)Cl.Cl

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1=CC(=CC=C1N)NC(=S)NC(=O)C2=CC(=C(C=C2)Cl)Cl.Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):