Geometry & MOs

Info

ID:	189699
PubChem CID:	77891079
Reduced:	BrSO4N5C23H26 (1)
Stoich.:	ABC4D5E23F26 (1)
Weight, g/mol:	491.231474
ΔH_f, kcal/mol:	-42.38
Dipole, Da:	5.83
IP(EA), eV:	-8.41(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-(6-aminopyridin-3-yl)sulfonyl-2-[(3-methylmorpholin-4-yl)methyl]piperazin-1-yl]pyrimidin-5-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC1=C2C=CC(=CC2=NN1)OCCNCC(C3=CC(=CC=C3)NS(=O)(=O)C4(CN=CC=C4)Br)O

DOS

IR

Vibrations