Geometry & MOs

Info

ID:	427939
PubChem CID:	135165533
Reduced:	ClFSO2N3H23C26 (1)
Stoich.:	ABCD2E3F23G26 (1)
Weight, g/mol:	505.095094
ΔH_f, kcal/mol:	-23.65
Dipole, Da:	7.23
IP(EA), eV:	-8.57(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3S)-4-[5-chloro-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one

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(C[C@@H](N1C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl)C)C(=O)C=C

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(C[C@@H](N1C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl)C)C(=O)C=C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):