Geometry & MOs

Info

ID:

237706

PubChem CID:

92720968

Reduced:

SO2N5H25C26 (1)

Stoich.:

AB2C5D25E26 (1)

Weight, g/mol:

489.163474

ΔHf, kcal/mol:

57.51

Dipole, Da:

6.05

IP(EA), eV:

 -8.64(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-[4-[(3-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)C

DOS

IR

Vibrations