Geometry & MOs

Info

ID:

182047

PubChem CID:

76833317

Reduced:

SO4N5C22H29 (1)

Stoich.:

AB4C5D22E29 (1)

Weight, g/mol:

652.265474

ΔHf, kcal/mol:

-135.57

Dipole, Da:

4.05

IP(EA), eV:

 -9.22(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-N-(2-hydroxyethyl)carbamate

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)NCC(C)(C)O)NC2CC(C(C2O)O)CO)C3=NC4=CC=CC=C4S3

DOS

IR

Vibrations