Geometry & MOs

Info

ID:	329085
PubChem CID:	126731194
Reduced:	PF2N5O9C31H36 (1)
Stoich.:	AB2C5D9E31F36 (1)
Weight, g/mol:	737.209592
ΔH_f, kcal/mol:	-494.61
Dipole, Da:	7.39
IP(EA), eV:	-8.89(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl (2R)-2-[[[(2R,3R)-5-[4-[(3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-6-carbonyl)amino]-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

CC1CC2=C(N1)C=C(C=C2)C(=O)NC3=NC(=O)N(C=C3)C4C([C@@H]([C@H](O4)COP(=O)(N[C@H](C)C(=O)OC(C)C)OC5=CC=CC=C5)O)(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

CC1CC2=C(N1)C=C(C=C2)C(=O)NC3=NC(=O)N(C=C3)C4C([C@@H]([C@H](O4)COP(=O)(N[C@H](C)C(=O)OC(C)C)OC5=CC=CC=C5)O)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):