Geometry & MOs

Info

ID:	149821
PubChem CID:	53789498
Reduced:	NO8C15H21 (1)
Stoich.:	AB8C15D21 (1)
Weight, g/mol:	806.332539
ΔH_f, kcal/mol:	-329.57
Dipole, Da:	2.03
IP(EA), eV:	-9.8(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(16-oxohexadecanoylamino)ethyl 4-chloro-3-[[2-(2-chloro-4,6-dimethylphenyl)-3-oxo-4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-1H-pyrazol-5-yl]amino]benzoate

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

CO[C@@H]1[C@]([C@H]([C@@H]([C@H](O1)CO)O)O)(NC(=O)OCC2=CC=CC=C2)O

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

CO[C@@H]1[C@]([C@H]([C@@H]([C@H](O1)CO)O)O)(NC(=O)OCC2=CC=CC=C2)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):