Mrv1652306222023462D          

 11 10  0  0  0  0            999 V2000
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4259

> <DATABASE_NAME>
t3db

> <SMILES>
NC(CCCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
OYIFNHCXNCRBQI-UHFFFAOYSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.532104669860384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminohexanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-2.799617140954382

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.417593887349682

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0144306715382783

> <JCHEM_PKA_STRONGEST_BASIC>
9.527030049222708

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
35.8887

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoadipic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4259

> <NAME>
Aminoadipic acid

> <CAS>
542-32-5

> <SYNONYMS>
(+/-)-2-Aminoadipate; (+/-)-2-Aminoadipic acid; 2-Aminoadipate; 2-Aminoadipic acid; a-Aminoadipate; a-Aminoadipic acid; alpha-Amino-adipic acid; alpha-Aminoadipate; alpha-Aminoadipic acid; Aminoadipate; DL-2-Aminoadipate; DL-2-Aminoadipic acid; DL-2-Aminohexanedioate; DL-2-Aminohexanedioic acid; DL-a-Aminoadipate; DL-a-Aminoadipic acid; DL-alpha-Aminoadipate; DL-alpha-Aminoadipic acid; L-2-Aminoadipate; L-2-Aminoadipic acid; L-2-Aminohexanedioate; L-2-Aminohexanedioic acid; L-alpha-Aminoadipate; L-alpha-Aminoadipic acid

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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