Geometry & MOs

Info

ID:	314292
PubChem CID:	126621168
Reduced:	O3N4F6C19H20 (1)
Stoich.:	A3B4C6D19E20 (1)
Weight, g/mol:	558.162014
ΔH_f, kcal/mol:	-382.22
Dipole, Da:	6.1
IP(EA), eV:	-9.38(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-pyridin-3-yl-N-[5-[[(1R,3S)-3-[5-[[(2R)-2-pyridin-3-ylpropanoyl]amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]-1,3,4-thiadiazol-2-yl]but-3-ynamide

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(CCN1CCO)C(=O)[C@@H]2CN([C@H](O2)C(F)(F)F)C3=CC(=C(C=C3)C#N)C(F)(F)F

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(CCN1CCO)C(=O)[C@@H]2CN([C@H](O2)C(F)(F)F)C3=CC(=C(C=C3)C#N)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):