Geometry & MOs

Info

ID:	448908
PubChem CID:	135294441
Reduced:	SO3N6C27H44 (1)
Stoich.:	AB3C6D27E44 (1)
Weight, g/mol:	483.339568
ΔH_f, kcal/mol:	-33.07
Dipole, Da:	6.77
IP(EA), eV:	-8.76(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N-(cyclohexylmethyl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-methylthiophen-2-yl)propan-1-amine

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(CC(=C)N(C)CCC(C1=CC=C(S1)[N+](=O)[O-])NC(=O)C2CCCCC2)N(C(=N)C)C(=N)C(C)C

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(CC(=C)N(C)CCC(C1=CC=C(S1)[N+](=O)[O-])NC(=O)C2CCCCC2)N(C(=N)C)C(=N)C(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):