Geometry & MOs

Info

ID:

237707

PubChem CID:

92720974

Reduced:

FSO2N5H24C26 (1)

Stoich.:

ABC2D5E24F26 (1)

Weight, g/mol:

489.163474

ΔHf, kcal/mol:

11.31

Dipole, Da:

6.5

IP(EA), eV:

 -8.68(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2C3=NC(=O)CS[C@H](C3=C(N2)C)C4=CC=C(C=C4)OCC5=CC(=CC=C5)F)C

DOS

IR

Vibrations