Geometry & MOs

Info

ID:	376914
PubChem CID:	134222947
Reduced:	FSO2N7C24H24 (1)
Stoich.:	ABC2D7E24F24 (1)
Weight, g/mol:	493.169622
ΔH_f, kcal/mol:	31.25
Dipole, Da:	2.75
IP(EA), eV:	-8.99(-2.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[(4aR,7aS)-6-cyclopropyloxy-2-methyl-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-(1,2,4-triazol-1-yl)pyrazine-2-carboxamide

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

CC1=N[C@]2(C[C@H](C[C@H]2CS1)OC3CC3)C4=C(C=CC(=C4)NC(=O)C5=CN=C(C=N5)N6C=NC=N6)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

CC1=N[C@]2(C[C@H](C[C@H]2CS1)OC3CC3)C4=C(C=CC(=C4)NC(=O)C5=CN=C(C=N5)N6C=NC=N6)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):