Geometry & MOs

Info

ID:

449588

PubChem CID:

135299872

Reduced:

ClS2N6O7C21H25 (1)

Stoich.:

AB2C6D7E21F25 (1)

Weight, g/mol:

598.197646

ΔHf, kcal/mol:

-173.55

Dipole, Da:

4.49

IP(EA), eV:

 -9.11(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S)-N'-[(E)-2-chloroprop-1-enyl]-3-[[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]sulfamoyl]-N-methylidene-2-propan-2-yloxybutanimidamide

Drug info:

PubChemData

Smile

C[C@H](C1=NC=C(C=N1)Cl)[C@H](C)S(=O)(=O)NC2=NN=C(N2C3=C(C=CC=C3OC)OC)[C@@H]4CCS(=O)(=O)O4

DOS

IR

Vibrations