Geometry & MOs

Info

ID:	227846
PubChem CID:	87562693
Reduced:	ClN2O2C30H31 (1)
Stoich.:	AB2C2D30E31 (1)
Weight, g/mol:	542.158892
ΔH_f, kcal/mol:	-14.34
Dipole, Da:	3.56
IP(EA), eV:	-8.84(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2S)-1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-[1-(2,4-dichlorophenyl)cyclopropanecarbonyl]-methyl-[(3R)-3-methylpyrrolidin-3-yl]azanium

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

C1CN([C@@](C[C@@H]1C2=CC=CC=C2)([C@@H]3CNC[C@]34CCOC5=C4C=C(C=C5)Cl)C6=CC=CC=C6)C=O

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

C1CN([C@@](C[C@@H]1C2=CC=CC=C2)([C@@H]3CNC[C@]34CCOC5=C4C=C(C=C5)Cl)C6=CC=CC=C6)C=O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):