Geometry & MOs

Info

ID:	425196
PubChem CID:	135125499
Reduced:	ClOSF3N6H22C30 (1)
Stoich.:	ABCD3E6F22G30 (1)
Weight, g/mol:	563.110217
ΔH_f, kcal/mol:	-10.07
Dipole, Da:	4.64
IP(EA), eV:	-8.89(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4aS,5S,7aS)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-fluoropyridin-2-yl)ethenyl]phenyl]-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide

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

C1[C@@H]2CSC(=N[C@@]2(CN1C3=NC=C(C=N3)F)C4=C(C=CC(=C4)/C=C(/C5=NC=C(C=C5)Cl)\F)F)NC(=O)C6=CC=CC=C6

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

C1[C@@H]2CSC(=N[C@@]2(CN1C3=NC=C(C=N3)F)C4=C(C=CC(=C4)/C=C(/C5=NC=C(C=C5)Cl)\F)F)NC(=O)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):