Geometry & MOs

Info

ID:	234198
PubChem CID:	92297908
Reduced:	FSO4N6H27C28 (1)
Stoich.:	ABC4D6E27F28 (1)
Weight, g/mol:	562.179853
ΔH_f, kcal/mol:	-108.81
Dipole, Da:	3.19
IP(EA), eV:	-8.72(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-5-N-[(4-fluorophenyl)methyl]-5-N-[(1S)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]-1-quinolin-6-ylethyl]-1,2-thiazole-3,5-dicarboxamide

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

C1C[C@H](OC1)CNC(=O)[C@H](C2=CC3=C(C=C2)N=CC=C3)N(CC4=CC=C(C=C4)F)C(=O)C5=C(C(=NS5)C(=O)N)N

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

C1C[C@H](OC1)CNC(=O)[C@H](C2=CC3=C(C=C2)N=CC=C3)N(CC4=CC=C(C=C4)F)C(=O)C5=C(C(=NS5)C(=O)N)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):