Geometry & MOs

Info

ID:	390057
PubChem CID:	134996843
Reduced:	ClOSN4H25C32 (1)
Stoich.:	ABCD4E25F32 (1)
Weight, g/mol:	407.965215
ΔH_f, kcal/mol:	144.22
Dipole, Da:	10.9
IP(EA), eV:	-7.87(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[6-(1-methoxy-1-oxopropan-2-yl)-1,2,3,4,5-benzopentathiepin-8-yl]propanoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(CC2=NC(=C(N=N2)C3=CC=CC=C3)C4=CNC5=CC=CC=C54)(C(=O)C6=CC=CC=C6)Cl

DOS

IR

Vibrations