Geometry & MOs

Info

ID:

326608

PubChem CID:

126687875

Reduced:

N7O12C48H73 (1)

Stoich.:

A7B12C48D73 (1)

Weight, g/mol:

637.173051

ΔHf, kcal/mol:

-543.02

Dipole, Da:

3.95

IP(EA), eV:

 -8.94(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6E)-6-[5-fluoro-4-oxo-2-(2,2,2-trifluoroethyl)cyclohexa-2,5-dien-1-ylidene]-N-methyl-4-[[2-[methyl(1,3-oxazolidin-3-ylsulfonyl)amino]phenyl]methylamino]-1,2-dihydropyrazolo[4,3-c]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)N(C)C(CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C(NC(=O)[C@@H](NC1=O)C)C(=O)NCC(CO)O)O

DOS

IR

Vibrations