1064
  Mrv0541 02231215132D          

 15 15  0  0  1  0            999 V2000
    2.8075    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.9347    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 15  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 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01064

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Isoproterenol

> <SYNONYMS>
Epinephrine Isopropyl Homolog; Isoprenalin; Isoprenaline; Isopropydrin; Isopropyladrenaline; Isopropylarterenol; Isopropylnoradrenaline; Isopropylnorepinephrine; Isoproterenol Chloride; Isoproterenol HCl; L-Isopropylnoradrenaline; L-Isoproterenol; N-Isopropylnoradrenaline; N-Isopropylnorepinephrine

> <BRANDS>
Aerolone; Aleudrin; Aleudrine; Aludrin; Aludrine; Asiprenol; Asmalar; Assiprenol; Bellasthman; Bronkephrine; Euspiran; Isadrine; Isonorene; Isonorin; Isorenin; Isuprel; Isuprel Mistometer; Isupren; Medihaler-Iso; Neo-Epinine; Neodrenal; Norisodrine; Norisodrine Aerotrol; Novodrin; Proternol; Respifral; Saventrine; Vapo-Iso

> <CHEMICAL_FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.2576

> <EXACT_MASS>
211.120843415

> <IUPAC_NAME>
4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,2-diol

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

> <INCHI_KEY>
InChIKey=JWZZKOKVBUJMES-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_ACIDIC_PKA>
12.65

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.24

> <ALOGPS_LOGS>
-1.6

> <JCHEM_POLARIZABILITY>
23.04

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.4

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

$$$$