Geometry & MOs

Info

ID:

194723

PubChem CID:

78581513

Reduced:

ClS2N3O6H28C31 (1)

Stoich.:

AB2C3D6E28F31 (1)

Weight, g/mol:

695.175993

ΔHf, kcal/mol:

-174.78

Dipole, Da:

4.87

IP(EA), eV:

 -8.96(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[(9S)-9-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]benzoate

Drug info:

PubChemData

Smile

C1COCCN1C(=O)COC2=CC=CC=C2[C@@H]3C4C5CC(C4SC6=C3SC(=O)N6)C7C5C(=O)N(C7=O)C8=CC=C(C=C8)Cl

DOS

IR

Vibrations