Geometry & MOs

Info

ID:	238947
PubChem CID:	93165762
Reduced:	SO2N3C25H31 (1)
Stoich.:	AB2C3D25E31 (1)
Weight, g/mol:	437.213698
ΔH_f, kcal/mol:	-81.41
Dipole, Da:	7.76
IP(EA), eV:	-8.31(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]urea

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)NC2=CC3=C(C=C2)SCC(=O)N3CC4=CC=C(C=C4)C

DOS

IR

Vibrations