Geometry & MOs

Info

ID:	436303
PubChem CID:	135198529
Reduced:	BrSN2C9H17 (1)
Stoich.:	ABC2D9E17 (1)
Weight, g/mol:	535.251872
ΔH_f, kcal/mol:	29.27
Dipole, Da:	4.43
IP(EA), eV:	-8.77(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[6-[[1-(2-amino-1,3-oxazol-4-yl)-1-hydroxyethyl]amino]-2-methyl-5-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]pyrazol-1-yl]-N-(1-methylpiperidin-4-yl)acetamide

Drug info:

PubChemData

Smile

CN=C(CCCN(C)C)SC(=C)Br

DOS

IR

Vibrations