Geometry & MOs

Info

ID:	133913
PubChem CID:	51613550
Reduced:	ClSN3O4H21C22 (1)
Stoich.:	ABC3D4E21F22 (1)
Weight, g/mol:	417.187484
ΔH_f, kcal/mol:	-57.52
Dipole, Da:	9.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112664
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)OC)S(=O)(=O)[N-]C3=CC=CC=C3Cl

DOS

IR

Vibrations