Geometry & MOs

Info

ID:	305165
PubChem CID:	124766870
Reduced:	N3O5C18H21 (1)
Stoich.:	A3B5C18D21 (1)
Weight, g/mol:	544.133794
ΔH_f, kcal/mol:	-129.75
Dipole, Da:	2.99
IP(EA), eV:	-8.86(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(1S,2R,9R,10R,11S,12S,16S)-9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]hexanoic 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

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)O)O)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)N=NC2=CC=C(C=C2)N[C@@H]3[C@@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):