Geometry & MOs

Info

ID:	425225
PubChem CID:	135125572
Reduced:	SO2F3N7C26H26 (1)
Stoich.:	AB2C3D7E26F26 (1)
Weight, g/mol:	521.169703
ΔH_f, kcal/mol:	-77.91
Dipole, Da:	0.97
IP(EA), eV:	-8.98(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[2-[3-[(1S,5S,6S)-3-amino-5-(fluoromethyl)-1-(3-morpholin-4-yl-3-oxopropyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile

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

CC(COC)OC1=NC=C(N=C1)/C(=C/C2=CC(=C(C=C2)F)[C@]34CN(C[C@H]3CSC(=N4)N)C5=NC=C(C=N5)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

CC(COC)OC1=NC=C(N=C1)/C(=C/C2=CC(=C(C=C2)F)[C@]34CN(C[C@H]3CSC(=N4)N)C5=NC=C(C=N5)F)/F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):