Geometry & MOs

Info

ID:

442417

PubChem CID:

135251928

Reduced:

ClFS2N4O4H26C31 (1)

Stoich.:

ABC2D4E4F26G31 (1)

Weight, g/mol:

726.138498

ΔHf, kcal/mol:

-101.36

Dipole, Da:

9.15

IP(EA), eV:

 -8.71(-1.02)

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-[(2R)-2,3-dihydroxypropoxy]quinolin-6-yl]amino]-3-oxopropyl] ethanethioate

Drug info:

PubChemData

Smile

CC(=O)SCC(CSC(=O)C)C(=O)NC1=CC2=C(C(=CN=C2C=C1)C#N)NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl

DOS

IR

Vibrations