Geometry & MOs

Info

ID:	47086
PubChem CID:	10529481
Reduced:	NO6C30H33 (1)
Stoich.:	AB6C30D33 (1)
Weight, g/mol:	503.209007
ΔH_f, kcal/mol:	-158.55
Dipole, Da:	6.62
IP(EA), eV:	-9.62(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (15S,19S)-15-ethyl-5-(3-methoxypropylsulfamoyl)-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-17-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

C1=CC=C(C=C1)COC[C@H]([C@H]2[C@@H]([C@H]([C@H](O2)OCCC#N)OCC3=CC=CC=C3)OCC4=CC=CC=C4)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

C1=CC=C(C=C1)COC[C@H]([C@H]2[C@@H]([C@H]([C@H](O2)OCCC#N)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):