Mrv0541 02231219442D          

 12 11  0  0  1  0            999 V2000
   11.1839   -8.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0418   -8.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1839   -7.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983   -9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0418   -7.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128   -8.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273   -9.2103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7563   -9.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694   -9.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3273  -10.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128  -10.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8983  -10.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003470

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CC[C@H](NC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1

> <INCHI_KEY>
ADZLWSMFHHHOBV-BYPYZUCNSA-N

> <FORMULA>
C6H9NO5

> <MOLECULAR_WEIGHT>
175.1394

> <EXACT_MASS>
175.048072403

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.423404200529522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-formamidopentanedioic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.1617141246666665

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.168155267679007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3023724702718935

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9116274087979702

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
36.241

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-formyl-L-glutamic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003470

> <GENERIC_NAME>
N-Formyl-L-glutamic acid

> <SYNONYMS>
(2S)-2-(formylamino)pentanedioate; (2S)-2-(formylamino)pentanedioic acid; (2S)-2-formamidopentanedioate; (2S)-2-formamidopentanedioic acid; N-Formyl-L-glutamate; N-Formyl-L-glutamic acid

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