Geometry & MOs

Info

ID:	329080
PubChem CID:	126731180
Reduced:	PSF2N5O9C31H36 (1)
Stoich.:	ABC2D5E9F31G36 (1)
Weight, g/mol:	709.178292
ΔH_f, kcal/mol:	-490.6
Dipole, Da:	7.45
IP(EA), eV:	-8.62(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-(3,4-dihydro-2H-1,4-benzothiazine-6-carbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

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

C[C@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H](C(C(O1)N2C=CC(=NC2=O)NC(=O)C3=CC4=C(C=C3)SC(N4)(C)C)(F)F)O)OC5=CC=CC=C5

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

C[C@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H](C(C(O1)N2C=CC(=NC2=O)NC(=O)C3=CC4=C(C=C3)SC(N4)(C)C)(F)F)O)OC5=CC=CC=C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):