
  Mrv0541 02231218572D          

 13 12  0  0  0  0            999 V2000
   29.7525  -18.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4670  -16.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7525  -20.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6104  -18.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1815  -20.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8960  -17.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1815  -18.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1815  -18.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4670  -19.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4670  -17.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6104  -18.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4670  -20.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3250  -17.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001824

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)

> <INCHI_KEY>
RFMMMVDNIPUKGG-UHFFFAOYSA-N

> <FORMULA>
C7H11NO5

> <MOLECULAR_WEIGHT>
189.1659

> <EXACT_MASS>
189.063722467

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.282618365176702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-acetamidopentanedioic acid

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.1130154166666664

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.288471365407984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4320224098798344

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1655024188554406

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
40.7315

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylglutamate

> <JCHEM_VEBER_RULE>
0

$$$$
