Geometry & MOs

Info

ID:	127237
PubChem CID:	50995794
Reduced:	NO2F5H32C33 (1)
Stoich.:	AB2C5D32E33 (1)
Weight, g/mol:	408.123167
ΔH_f, kcal/mol:	-276.15
Dipole, Da:	2.36
IP(EA), eV:	-8.98(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-amino-N-[(3S)-1-[2-cyano-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-3-thiophen-2-ylpropanamide

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

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)/C=C/C6=CC=CC=N6

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

C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C(C(F)(F)F)(F)F)O)C5=CC=C(C=C5)/C=C/C6=CC=CC=N6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):