Geometry & MOs

Info

ID:	191039
PubChem CID:	78098358
Reduced:	NO2F9H20C26 (1)
Stoich.:	AB2C9D20E26 (1)
Weight, g/mol:	766.409421
ΔH_f, kcal/mol:	-518.71
Dipole, Da:	8.6
IP(EA), eV:	-9.88(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 16-methyl-5-(16-methyl-14-phenylmethoxycarbonyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl)-6-oxido-14-aza-6-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-14-carboxylate

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

C1CC=C(C1)C2=C(C=C(C=C2)C(F)(F)F)C3CCC4N3C(=O)OC4C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

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

C1CC=C(C1)C2=C(C=C(C=C2)C(F)(F)F)C3CCC4N3C(=O)OC4C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):