Geometry & MOs

Info

ID:

136495

PubChem CID:

52050890

Reduced:

FO3N6C29H38 (1)

Stoich.:

AB3C6D29E38 (1)

Weight, g/mol:

536.291117

ΔHf, kcal/mol:

-33.35

Dipole, Da:

6.84

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753557

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-1-[2-fluoro-4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)CCNC(=O)[C@H]2CCCN(C2)C3=C(C=C(C=C3)C4=NOC(=N4)C5=CC=C(C=C5)OC)F

DOS

IR

Vibrations