Geometry & MOs

Info

ID:	425242
PubChem CID:	135125618
Reduced:	SF3O4N7H20C21 (1)
Stoich.:	AB3C4D7E20F21 (1)
Weight, g/mol:	542.17118
ΔH_f, kcal/mol:	-148.5
Dipole, Da:	8.25
IP(EA), eV:	-9.51(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(dimethylamino)-N-[5-[2-[2-methyl-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]ethynyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NN=C(O1)COC2=NC=C(N=C2)/C(=C/C3=CC(=C(C(=C3)F)F)[C@@]4(CS(=O)(=O)N(C(=N4)N)C)C)/F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NN=C(O1)COC2=NC=C(N=C2)/C(=C/C3=CC(=C(C(=C3)F)F)[C@@]4(CS(=O)(=O)N(C(=N4)N)C)C)/F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):