Geometry & MOs

Info

ID:	226590
PubChem CID:	87544279
Reduced:	SN5O7H27C29 (1)
Stoich.:	AB5C7D27E29 (1)
Weight, g/mol:	621.196094
ΔH_f, kcal/mol:	-74.12
Dipole, Da:	10.21
IP(EA), eV:	-8.67(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

(E)-3-[4-[4-[2-(1-benzyl-6-nitroindol-3-yl)-3,3,3-trifluoro-2-hydroxypropyl]piperazine-1-carbonyl]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CCOC1=CN=C(O1)C2=CC(=NC(=C2C#N)OCC3C(=C=NO)C=C(S3)C(=O)OC)C4=CC=C(C=C4)N5CCOCC5

DOS

IR

Vibrations