Geometry & MOs

Info

ID:

320496

PubChem CID:

126661437

Reduced:

S4O5N9C42H43 (1)

Stoich.:

A4B5C9D42E43 (1)

Weight, g/mol:

398.156119

ΔHf, kcal/mol:

-26.24

Dipole, Da:

11.78

IP(EA), eV:

 -8.68(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-N-butyl-3-[3-(4-chloro-3-fluorophenyl)-5-cyano-2-methylphenyl]-2-methylbut-2-enamide

Drug info:

PubChemData

Smile

CC(C)NC1(CCN(CC1)C2=CC=CC=C2NC(=O)C3=CSC(=N3)C4=CC=CS4)C(=O)NC5=C(SC=C5)C6=NC(=CS6)C(=O)NC7=C(C=CC(=C7)C(=O)O)N8CCNCC8

DOS

IR

Vibrations