Geometry & MOs

Info

ID:

125187

PubChem CID:

50914117

Reduced:

SF4N6O7C41H52 (1)

Stoich.:

AB4C6D7E41F52 (1)

Weight, g/mol:

491.302703

ΔHf, kcal/mol:

-448.98

Dipole, Da:

6.94

IP(EA), eV:

 -8.92(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=NC(=CS1)C(=O)N2CCOC3(C2)CCN(CC3)CC4=CC(=C(C=C4)CCOCCC(=O)N(CCNCCC5=C6C(=C(C=C5)O)NC(=O)CO6)CC(F)(F)F)F

DOS

IR

Vibrations