Mrv0541 02231218022D          

 16 17  0  0  1  0            999 V2000
    4.5080   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8410    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    1.7065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB04948

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Lofexidine

> <SYNONYMS>
2-(1-(2,6-Dichlorophenoxy)ethyl)-4,5-dihydro-1H-imidazole; 2-(alpha-(2,6-Dichlorophenoxy)ethyl)2-imidazoline; Lofexidina [inn-spanish]; Lofexidine hydrochloride; Lofexidinum [inn-latin]

> <BRANDS>
BritLofex

> <CHEMICAL_FORMULA>
C11H12Cl2N2O

> <MOLECULAR_WEIGHT>
259.132

> <EXACT_MASS>
258.03266843

> <IUPAC_NAME>
2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole

> <INCHI_IDENTIFIER>
InChI=1S/C11H12Cl2N2O/c1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13/h2-4,7H,5-6H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=KSMAGQUYOIHWFS-UHFFFAOYSA-N

> <SMILES>
CC(OC1=C(Cl)C=CC=C1Cl)C1=NCCN1

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.66

> <ALOGPS_LOGS>
-3.2

> <JCHEM_POLARIZABILITY>
25.11

> <JCHEM_POLAR_SURFACE_AREA>
33.62

> <JCHEM_REFRACTIVITY>
64.41

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

$$$$