Geometry & MOs

Info

ID:	238641
PubChem CID:	92764328
Reduced:	ON7C35H39 (1)
Stoich.:	AB7C35D39 (1)
Weight, g/mol:	409.182398
ΔH_f, kcal/mol:	87.23
Dipole, Da:	4.14
IP(EA), eV:	-8.46(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-[1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]-1-thiophen-2-ylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C2C=C(C(=O)NC2=C1)[C@@H](C3=NN=NN3C4CCCC4)N5CCN(CC5)C(C6=CC=CC=C6)C7=CC=CC=C7)C

DOS

IR

Vibrations