Geometry & MOs

Info

ID:	317227
PubChem CID:	126634526
Reduced:	N3O4C12H21 (1)
Stoich.:	A3B4C12D21 (1)
Weight, g/mol:	545.251227
ΔH_f, kcal/mol:	-205.45
Dipole, Da:	4.82
IP(EA), eV:	-9.43(0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-2-[[4-[[3-(azepan-1-yl)propylamino]-hydroxymethyl]phenyl]methylidene]-4-[(2-fluorophenyl)methyl]-1,4-benzothiazin-3-one

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)CNC(=O)C(CC(=O)N)O

DOS

IR

Vibrations