Geometry & MOs

Info

ID:

320660

PubChem CID:

126662421

Reduced:

ClFN2S2O6C27H28 (1)

Stoich.:

ABC2D2E6F27G28 (1)

Weight, g/mol:

583.084334

ΔHf, kcal/mol:

-237.21

Dipole, Da:

10.71

IP(EA), eV:

 -8.15(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylcarbamic acid

Drug info:

PubChemData

Smile

CCC1=NC(=C(S1)OCC)S(=O)(=O)N2C[C@@H](OC3=C2C=C(C=C3)/C=C(\C)/C4=C(C=CC=C4Cl)F)CCC(=O)O

DOS

IR

Vibrations