Geometry & MOs

Info

ID:

311344

PubChem CID:

126590593

Reduced:

FSO5N7C24H28 (1)

Stoich.:

ABC5D7E24F28 (1)

Weight, g/mol:

939.433126

ΔHf, kcal/mol:

-87.39

Dipole, Da:

6.9

IP(EA), eV:

 -8.93(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,2R)-1-[[(2S,4R)-4-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-[[(3R,4S)-3,4-dimethylcyclopentyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](CC(=N/C=C(\C)/F)N=C)S(=O)(=O)NC1=NN=C(N1C2=C(C=CC=C2OC)OC)C3=CC(=NC=C3)OC

DOS

IR

Vibrations