Geometry & MOs

Info

ID:

132987

PubChem CID:

51458573

Reduced:

ClOSN4C17H17 (1)

Stoich.:

ABCD4E17F17 (1)

Weight, g/mol:

466.182081

ΔHf, kcal/mol:

50.07

Dipole, Da:

5.14

IP(EA), eV:

 -8.39(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(15R)-3-(2,2-diethoxyethylsulfanyl)-15-ethyl-15-methyl-16-oxa-19-thia-2,4,5,7,8,10-hexazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),3,5,13(18)-tetraene

Drug info:

PubChemData

Smile

CCSC1=NN2[C@H]([C@@H]3C(=NC2=N1)CCCC3=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations