Geometry & MOs

Info

ID:

147576

PubChem CID:

53787232

Reduced:

S9N19O25C122H135 (1)

Stoich.:

A9B19C25D122E135 (1)

Weight, g/mol:

502.134462

ΔHf, kcal/mol:

-620.02

Dipole, Da:

17.55

IP(EA), eV:

 -8.1(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-4-[(4-ethylphenyl)sulfonylamino]-3-hydroxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydrochromene-6-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C4=NC(=NO4)C5=CC=CC=C5)(C)C)O.CCC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C(=O)NC4=NC(=CS4)C)(C)C)O.CCC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C(=O)NC4=NN=C(S4)C)(C)C)O.CCC1=CC=C(C=C1)S(=O)(=O)N[C@H]2[C@@H](C(OC3=C2C=C(C=C3)C(=O)NC4=NN=C(S4)C5CC5)(C)C)O.CCC1=CC=C(C=C1)S(=O)(=O)NC2C(C(OC3=C2C=C(C=C3)C(=O)NC4=NC(=NN4)SC)(C)C)O

DOS

IR

Vibrations