Geometry & MOs

Info

ID:	59849
PubChem CID:	24899810
Reduced:	ON3C15H16 (2)
Stoich.:	AB3C15D16 (2)
Weight, g/mol:	645.182809
ΔH_f, kcal/mol:	32.04
Dipole, Da:	5.15
IP(EA), eV:	-8.27(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-methylbenzamide

Drug info:

PubChemData

Smile

C1CCN(CC1)CCC(=O)NC2=C3C=C(C=C2)NC4=NC=CC(=N4)C5=CC6=C(C=C5)C=CN6C/C=C\CO3

DOS

IR

Vibrations