Geometry & MOs

Info

ID:	49506
PubChem CID:	11533138
Reduced:	N2O2F3C28H29 (1)
Stoich.:	A2B2C3D28E29 (1)
Weight, g/mol:	482.314458
ΔH_f, kcal/mol:	-194.67
Dipole, Da:	4.44
IP(EA), eV:	-8.86(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3,10-trihydroxy-11-methyl-5-(3,7,11-trimethyldodecyl)benzo[b][1,4]benzodiazepin-6-one

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)N(CC2=CC=C(C=C2)C(F)(F)F)C(=O)C3CCCC4=C3N=C(C=C4)OC

DOS

IR

Vibrations