Geometry & MOs

Info

ID:

180091

PubChem CID:

76575551

Reduced:

SN4O5C13H17 (1)

Stoich.:

AB4C5D13E17 (1)

Weight, g/mol:

514.191977

ΔHf, kcal/mol:

-92.57

Dipole, Da:

3.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.784930

Charge, e:

 0

Chem-info

IUPAC name:

2-[(4-morpholin-4-yl-8-oxo-11-thia-1,3-diazatetracyclo[8.7.0.02,7.012,17]heptadec-9-ene-9-carbonyl)amino]ethyl methanesulfonate

Drug info:

PubChemData

Smile

CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)O)C[N+]3=NN(C=C3)CC=C

DOS

IR

Vibrations