Geometry & MOs

Info

ID:	170142
PubChem CID:	75202897
Reduced:	SN5O6C25H31 (1)
Stoich.:	AB5C6D25E31 (1)
Weight, g/mol:	556.249727
ΔH_f, kcal/mol:	-146.71
Dipole, Da:	1.92
IP(EA), eV:	-8.4(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2,3-dihydroxypropyl] 4-[(1R)-1-[5-[6-[[4-(difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexane-1-carboxylate

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

COCCS(=O)(=O)N1CCO[C@@H](C1)COC2=NC(=CC3=NC=CN=C32)C4=CC=C(C=C4)N5CCOCC5

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

COCCS(=O)(=O)N1CCO[C@@H](C1)COC2=NC(=CC3=NC=CN=C32)C4=CC=C(C=C4)N5CCOCC5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):