Geometry & MOs

Info

ID:

376913

PubChem CID:

134222946

Reduced:

N2O6C67H72 (1)

Stoich.:

A2B6C67D72 (1)

Weight, g/mol:

493.169622

ΔHf, kcal/mol:

-90.83

Dipole, Da:

2.44

IP(EA), eV:

 -7.81(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[(4aR,6S,7aS)-6-cyclopropyloxy-2-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C4=CC5=C(C=C4)C6=C(C5(CCOCCOCCOC)CCOCCOCCOC)C=C(C=C6)C7=CC=C(C=C7)N(C8=CC=C(C=C8)C)C9=CC=C(C=C9)C

DOS

IR

Vibrations