Geometry & MOs

Info

ID:	441059
PubChem CID:	135232911
Reduced:	ClSF3O3N4C29H30 (1)
Stoich.:	ABC3D3E4F29G30 (1)
Weight, g/mol:	353.224932
ΔH_f, kcal/mol:	-204.98
Dipole, Da:	3.78
IP(EA), eV:	-8.95(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(E)-2-(4-hydroxypiperidin-1-yl)but-2-enylidene]amino]butan-2-yl N'-ethenyl-N-(methylamino)carbamimidothioate

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(/C=C\C=C/CCl)[C@@H](C(=O)NC1CCC(CC1)(F)F)N(C2=CC(=CC=C2)F)C(=O)[C@@H]3CCC(=O)N3C4=CSC=N4

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(/C=C\C=C/CCl)[C@@H](C(=O)NC1CCC(CC1)(F)F)N(C2=CC(=CC=C2)F)C(=O)[C@@H]3CCC(=O)N3C4=CSC=N4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):