Geometry & MOs

Info

ID:	314276
PubChem CID:	126621128
Reduced:	N3O4F6H17C21 (1)
Stoich.:	A3B4C6D17E21 (1)
Weight, g/mol:	532.146364
ΔH_f, kcal/mol:	-399.52
Dipole, Da:	5.52
IP(EA), eV:	-8.87(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-pyridin-2-yl-N-[5-[(1S)-2-[(1R)-1-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]prop-2-enyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]acetamide

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

COC(=O)NC1=CC=C(C=C1)OC[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

COC(=O)NC1=CC=C(C=C1)OC[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):