816
  Mrv0541 02231215012D          

 15 15  0  0  1  0            999 V2000
    2.3645    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00816

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Orciprenaline

> <SYNONYMS>
Metaproterenol; Metaproterenol Sulfate; Orciprenalina [INN-Spanish]; Orciprenaline Sulfate; Orciprenalinum [INN-Latin]

> <BRANDS>
Alotec; Alupent; Metaprel; Metaproterenol Polistirex; Novasmasol; Prometa

> <CHEMICAL_FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.2576

> <EXACT_MASS>
211.120843415

> <IUPAC_NAME>
5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=LMOINURANNBYCM-UHFFFAOYSA-N

> <SMILES>
CC(C)NCC(O)C1=CC(O)=CC(O)=C1

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
10.63

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.21

> <ALOGPS_LOGS>
-1.5

> <JCHEM_POLARIZABILITY>
23.12

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.4

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

$$$$