Geometry & MOs

Info

ID:	242687
PubChem CID:	98457941
Reduced:	ClN3O5C28H36 (1)
Stoich.:	AB3C5D28E36 (1)
Weight, g/mol:	539.255084
ΔH_f, kcal/mol:	-176.83
Dipole, Da:	2.47
IP(EA), eV:	-9.22(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,5R,6R,7S)-6-N-(3-chlorophenyl)-3-cyclohexyl-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

Drug info:

PubChemData

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

C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@@H]([C@H]4C(=O)N2CCCOC)C(=O)NC5=CC(=CC=C5)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

C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@H]2[C@]34C=C[C@H](O3)[C@@H]([C@H]4C(=O)N2CCCOC)C(=O)NC5=CC(=CC=C5)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):