Geometry & MOs

Info

ID:

134120

PubChem CID:

51646890

Reduced:

ClSN2O5H12C14 (1)

Stoich.:

ABC2D5E12F14 (1)

Weight, g/mol:

458.117939

ΔHf, kcal/mol:

-52.9

Dipole, Da:

6.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.119923

Charge, e:

 0

Chem-info

IUPAC name:

(3-methyl-5-oxo-6,7,8,8a-tetrahydro-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)[N-]S(=O)(=O)C2=C(C=C(C=C2)OC)[N+](=O)[O-]

DOS

IR

Vibrations