Geometry & MOs

Info

ID:	299393
PubChem CID:	117682797
Reduced:	SF2O3N5C21H23 (1)
Stoich.:	AB2C3D5E21F23 (1)
Weight, g/mol:	465.103767
ΔH_f, kcal/mol:	-145.29
Dipole, Da:	6.42
IP(EA), eV:	-8.92(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-2-methylpiperazine-1-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

C[C@H]1CN(CCN1C2=C(C=C(C=N2)[C@H]([C@@H](C)O)O)F)C(=O)NC3=NC4=C(S3)C=C(C=C4)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@H]1CN(CCN1C2=C(C=C(C=N2)[C@H]([C@@H](C)O)O)F)C(=O)NC3=NC4=C(S3)C=C(C=C4)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):