Geometry & MOs

Info

ID:	62282
PubChem CID:	26718902
Reduced:	SN3O3C25H35 (1)
Stoich.:	AB3C3D25E35 (1)
Weight, g/mol:	454.149718
ΔH_f, kcal/mol:	-111.95
Dipole, Da:	3.35
IP(EA), eV:	-8.29(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

10-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1C)S(=O)(=O)N[C@H](C(C)C)C(=O)N2CCN(CC2)C3=CC=CC=C3)C)C

DOS

IR

Vibrations