Geometry & MOs

Info

ID:	311100
PubChem CID:	126589427
Reduced:	BrNOSC19H22 (1)
Stoich.:	ABCDE19F22 (1)
Weight, g/mol:	394.169271
ΔH_f, kcal/mol:	-3.88
Dipole, Da:	5.33
IP(EA), eV:	-8.68(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(ethenoxymethyl)-14-fluoro-7-(hydroxymethyl)-15-methyl-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-5-ol

Drug info:

PubChemData

Smile

CCC1=CC(=C(C=C1)OCC2=C(C=CC(=C2)Br)NC(=S)CC)C

DOS

IR

Vibrations