Geometry & MOs

Info

ID:	49680
PubChem CID:	11533533
Reduced:	ClO3N6C26H27 (1)
Stoich.:	AB3C6D26E27 (1)
Weight, g/mol:	506.219702
ΔH_f, kcal/mol:	-35.87
Dipole, Da:	4.2
IP(EA), eV:	-9.03(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]piperidine-4-carboxamide;hydrochloride

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

CCC(=O)N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=C(N=C32)Cl)NC(C4=CC=CC=C4)C5=CC=CC=C5

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

CCC(=O)N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=C(N=C32)Cl)NC(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):