Geometry & MOs

Info

ID:

442420

PubChem CID:

135251931

Reduced:

ClFS2N4O7H36C37 (1)

Stoich.:

ABC2D4E7F36G37 (1)

Weight, g/mol:

726.138498

ΔHf, kcal/mol:

-240.8

Dipole, Da:

9.34

IP(EA), eV:

 -8.73(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-(acetylsulfanylmethyl)-3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]amino]-3-oxopropyl] ethanethioate

Drug info:

PubChemData

Smile

CC(=O)SCC(CSC(=O)C)C(=O)NC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)OC[C@@H]5COC(O5)(C)C

DOS

IR

Vibrations