Geometry & MOs

Info

ID:	310658
PubChem CID:	126584136
Reduced:	FSO5N6C26H33 (1)
Stoich.:	ABC5D6E26F33 (1)
Weight, g/mol:	596.202874
ΔH_f, kcal/mol:	-159.4
Dipole, Da:	4.66
IP(EA), eV:	-8.75(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(5R,6S)-5-[5-[[5-(difluoromethoxy)pyrazine-2-carbonyl]amino]-2-fluorophenyl]-2,2,5-trimethyl-1-oxo-1lambda6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate

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@]1([C@@H]2CCN=[S@]2(=O)C(C(=N1)NC(=O)OC(C)(C)C)(C)C)C3=C(C=CC(=C3)NC(=O)C4=CN=C(C=N4)OC)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

C[C@]1([C@@H]2CCN=[S@]2(=O)C(C(=N1)NC(=O)OC(C)(C)C)(C)C)C3=C(C=CC(=C3)NC(=O)C4=CN=C(C=N4)OC)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):