Geometry & MOs

Info

ID:

448893

PubChem CID:

135294361

Reduced:

ClOSN5C28H44 (1)

Stoich.:

ABCD5E28F44 (1)

Weight, g/mol:

587.459683

ΔHf, kcal/mol:

-56.15

Dipole, Da:

9.23

IP(EA), eV:

 -8.86(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[cyclohexylmethyl-[(1S)-3-[3-[2-[2-(2,3-dimethylbut-1-enyl)hydrazinyl]propan-2-ylamino]-8-azabicyclo[3.2.1]octan-8-yl]-1-(6-ethyl-2H-thiopyran-3-yl)propyl]amino]methanol

Drug info:

PubChemData

Smile

CC1=NN=C(N1C2CC3CCC(C2)N3CC[C@@H](C4=CC(CS4)CCl)NC(=O)C5CCCCC5)C(C)C

DOS

IR

Vibrations