Geometry & MOs

Info

ID:	228007
PubChem CID:	87563217
Reduced:	NOC17H20 (2)
Stoich.:	ABC17D20 (2)
Weight, g/mol:	555.196528
ΔH_f, kcal/mol:	-28.03
Dipole, Da:	5.16
IP(EA), eV:	-8.87(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[[(5Z)-5-[2-hydroxy-6-(4-nitrophenoxy)-4-oxocyclohexa-2,5-dien-1-ylidene]-2H-1,2-oxazole-3-carbonyl]amino]piperidin-1-yl]butylcarbamic acid

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

CCCCC1C[C@]2(CNC[C@H]2[C@@]3(C[C@@H](CCN3C=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6O1

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

CCCCC1C[C@]2(CNC[C@H]2[C@@]3(C[C@@H](CCN3C=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6O1

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):