Geometry & MOs

Info

ID:

237708

PubChem CID:

92720975

Reduced:

FSO2N5H24C26 (1)

Stoich.:

ABC2D5E24F26 (1)

Weight, g/mol:

449.152161

ΔHf, kcal/mol:

11.4

Dipole, Da:

6.46

IP(EA), eV:

 -8.72(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-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=C5F)C

DOS

IR

Vibrations