Geometry & MOs

Info

ID:

442418

PubChem CID:

135251929

Reduced:

ClFS2N4O7H32C34 (1)

Stoich.:

ABC2D4E7F32G34 (1)

Weight, g/mol:

766.169798

ΔHf, kcal/mol:

-234.86

Dipole, Da:

1.57

IP(EA), eV:

 -9.4(-1.34)

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-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]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](CO)O

DOS

IR

Vibrations