Geometry & MOs

Info

ID:

169267

PubChem CID:

75081926

Reduced:

PN6O9C20H29 (1)

Stoich.:

AB6C9D20E29 (1)

Weight, g/mol:

648.2829

ΔHf, kcal/mol:

-370.9

Dipole, Da:

4.41

IP(EA), eV:

 -9.37(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-yl)-3-[12-(1-hydroxypropan-2-yl)-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea

Drug info:

PubChemData

Smile

CC(CN1C=NC2=C(N=CN=C21)N)OCP3(=O)N(CCCO3)C(C)C(=O)OC.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations