Geometry & MOs

Info

ID:	186122
PubChem CID:	77392267
Reduced:	N4O4C23H24 (1)
Stoich.:	A4B4C23D24 (1)
Weight, g/mol:	488.160615
ΔH_f, kcal/mol:	-81.42
Dipole, Da:	7.58
IP(EA), eV:	-9.07(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-methyl-3-[[2-methyl-4-(6-sulfanylidene-1,3-diazinan-4-yl)pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CCC1CC(=NO1)C2=NC=C(C=C2)C3=CC4=C(C=C3)N5C(C4)C(OC5=O)CNC(=O)C

DOS

IR

Vibrations