Mrv1652303102016492D          

 16 15  0  0  0  0            999 V2000
    8.3261  -12.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1511  -12.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636  -13.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636  -11.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3885  -11.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8010  -10.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260  -10.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0385  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8635  -10.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760   -9.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1010   -9.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5135   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385   -8.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7509   -8.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5759   -8.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385   -7.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096019

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCNCCCCNCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O4/c13-9(14)3-7-11-5-1-2-6-12-8-4-10(15)16/h11-12H,1-8H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
DGMOQCHIPOPXEK-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O4

> <MOLECULAR_WEIGHT>
232.2768

> <EXACT_MASS>
232.142307138

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38691397203624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-5.493399196545883

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.088852435157499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.486792609397369

> <JCHEM_PKA_STRONGEST_BASIC>
10.817476581106613

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
58.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(2-carboxyethyl)amino]butyl}amino)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096019

> <GENERIC_NAME>
Spermic acid 2

$$$$