Geometry & MOs

Info

ID:

158082

PubChem CID:

56462795

Reduced:

ON5H29C30 (1)

Stoich.:

AB5C29D30 (1)

Weight, g/mol:

495.172896

ΔHf, kcal/mol:

94.19

Dipole, Da:

3.38

IP(EA), eV:

 -9.36(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-2-oxo-N-[[2-[4-(pyrazol-1-ylmethyl)phenyl]phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CC2=CC=CC=C2)C)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)CN5C=CC=N5

DOS

IR

Vibrations