Geometry & MOs

Info

ID:	68003
PubChem CID:	46507587
Reduced:	ClFOSN2H12C17 (1)
Stoich.:	ABCDE2F12G17 (1)
Weight, g/mol:	574.15795
ΔH_f, kcal/mol:	-8.92
Dipole, Da:	5.27
IP(EA), eV:	-8.82(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-10-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N=C2C(=CC3=C(O2)C=CC(=C3)Cl)C(=S)N)F

DOS

IR

Vibrations