Geometry & MOs

Info

ID:

234204

PubChem CID:

92297919

Reduced:

SO5N6H28C29 (1)

Stoich.:

AB5C6D28E29 (1)

Weight, g/mol:

562.179853

ΔHf, kcal/mol:

-94.04

Dipole, Da:

6.05

IP(EA), eV:

 -8.82(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)[C@@H](C2=CC3=C(C=C2)N=CC=C3)N(C4=CC5=C(C=C4)OCO5)C(=O)C6=C(C(=NS6)C(=O)N)N

DOS

IR

Vibrations