Geometry & MOs

Info

ID:	238945
PubChem CID:	93165759
Reduced:	FON3C18H26 (1)
Stoich.:	ABC3D18E26 (1)
Weight, g/mol:	437.213698
ΔH_f, kcal/mol:	-72.62
Dipole, Da:	2.64
IP(EA), eV:	-8.76(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CCCCN1[C@@H](C2=CC=CC=C2F)C(=O)N3CCNCC3

DOS

IR

Vibrations