Mrv0541 02241210022D          

 22 22  0  0  0  0            999 V2000
    1.4969   -3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672   -1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6581   -1.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825   -2.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1730   -0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    2.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    2.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027740

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CN1CCC1C(O)=O)C(NCCC(O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)

> <INCHI_KEY>
GJRGEVKCJPPZIT-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O8

> <MOLECULAR_WEIGHT>
320.2958

> <EXACT_MASS>
320.121965626

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.173354002342336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-7.324740308965753

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.898342958312821

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.111881339463828

> <JCHEM_PKA_STRONGEST_BASIC>
9.79426091350566

> <JCHEM_POLAR_SURFACE_AREA>
167.63

> <JCHEM_REFRACTIVITY>
70.2188

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-carboxy-3-[(3-carboxy-3-hydroxypropyl)amino]-2-hydroxypropyl}azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isomugineic acid

> <CAS>
74281-81-5

> <SYNONYMS>
Mugineic acid

$$$$