Geometry & MOs

Info

ID:	59382
PubChem CID:	24847128
Reduced:	N5C18H31 (1)
Stoich.:	A5B18C31 (1)
Weight, g/mol:	509.149968
ΔH_f, kcal/mol:	-7.57
Dipole, Da:	3.05
IP(EA), eV:	-8.79(0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-but-2-enedioic acid;8-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepin-1-one

Drug info:

PubChemData

Smile

CCC1=NC(=NC(=N1)N(C)C2CCCCC2)NC3CCCCC3

DOS

IR

Vibrations