Geometry & MOs

Info

ID:	394565
PubChem CID:	135023235
Reduced:	BrSN2O4H25C32 (1)
Stoich.:	ABC2D4E25F32 (1)
Weight, g/mol:	460.27125
ΔH_f, kcal/mol:	-43.05
Dipole, Da:	8.96
IP(EA), eV:	-9.01(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-N-methyl-3-phenyl-2-[3-[(5S)-2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-5-yl]propanoylamino]propanamide

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=CC=C(C=C1)S(=O)(=O)N2C(=C[C@@]3([C@@H](C2=O)C4=CC=CC=C4)C5=C(C=CC(=C5)Br)N(C3=O)C)C6=CC=CC=C6

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=CC=C(C=C1)S(=O)(=O)N2C(=C[C@@]3([C@@H](C2=O)C4=CC=CC=C4)C5=C(C=CC(=C5)Br)N(C3=O)C)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):