855
  Mrv0541 02231215032D          

  9  8  0  0  0  0            999 V2000
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00855

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminolevulinic acid

> <SYNONYMS>
5-Aminolevulinic acid; ALA; Aminolevulinate; delta-Aminolevulinic acid

> <BRANDS>
Aladerm; Kerastick; Levulan; Levulan Kerastick

> <CHEMICAL_FORMULA>
C5H9NO3

> <MOLECULAR_WEIGHT>
131.1299

> <EXACT_MASS>
131.058243159

> <IUPAC_NAME>
5-amino-4-oxopentanoic acid

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

> <INCHI_KEY>
InChIKey=ZGXJTSGNIOSYLO-UHFFFAOYSA-N

> <SMILES>
NCC(=O)CCC(O)=O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
17.16

> <ALOGPS_LOGP>
-2.9

> <JCHEM_LOGP>
-3.3

> <ALOGPS_LOGS>
0.12

> <JCHEM_POLARIZABILITY>
12.55

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
30.45

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

$$$$