Geometry & MOs

Info

ID:

305185

PubChem CID:

124767396

Reduced:

SN2O3C12H12 (2)

Stoich.:

AB2C3D12E12 (2)

Weight, g/mol:

518.070321

ΔHf, kcal/mol:

-34.63

Dipole, Da:

12.57

IP(EA), eV:

 -8.69(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,2R,3S,7Z,10S)-7-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-methyl-8-oxo-17-oxa-6-thia-4,9-diazapentacyclo[8.7.0.01,3.05,9.011,16]heptadeca-4,11,13,15-tetraene-2-carboxylate

Drug info:

PubChemData

Smile

CC1([C@@H](SC(=S)N1C)N2[C@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=C(C=C4)OC)C5=CC(=CC=C5)[N+](=O)[O-])C

DOS

IR

Vibrations