Geometry & MOs

Info

ID:	448894
PubChem CID:	135294367
Reduced:	OSN5C34H61 (1)
Stoich.:	ABC5D34E61 (1)
Weight, g/mol:	442.251481
ΔH_f, kcal/mol:	-70.47
Dipole, Da:	4.19
IP(EA), eV:	-8.11(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-thiophen-2-ylpropyl]amino]propanenitrile

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

CCC1=CC=C(CS1)[C@H](CCN2C3CCC2CC(C3)NC(C)(C)NNC=C(C)C(C)C)N(CC4CCCCC4)CO

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

CCC1=CC=C(CS1)[C@H](CCN2C3CCC2CC(C3)NC(C)(C)NNC=C(C)C(C)C)N(CC4CCCCC4)CO

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):