Geometry & MOs

Info

ID:

121281

PubChem CID:

50761660

Reduced:

SO2N5C22H25 (1)

Stoich.:

AB2C5D22E25 (1)

Weight, g/mol:

481.178376

ΔHf, kcal/mol:

-14.66

Dipole, Da:

3.15

IP(EA), eV:

 -8.89(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(8-butyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=C(C=CS2)N3C1=NN=C3CCC(=O)NC4=CC(=CC(=C4)C)C

DOS

IR

Vibrations