Geometry & MOs

Info

ID:

316712

PubChem CID:

126631613

Reduced:

N4H27C40 (2)

Stoich.:

A4B27C40 (2)

Weight, g/mol:

458.2554

ΔHf, kcal/mol:

415.8

Dipole, Da:

4.16

IP(EA), eV:

 -7.84(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,4S)-4-[[2-[4-[5-(4-fluorophenyl)-1,2-dihydro-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]-N-methylpiperidine-2-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C=C(C=C4)N(C5=CC=CC=C5)C6=CC7=C(C=C6)N=C(N=C7N8C9=C(C=C(C=C9)N(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C18)N1C2=CC=CC=C2C2=C1C=C(C=C2)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations