Mrv1652305201901062D          

  9  9  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000070

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)

> <INCHI_KEY>
HXEACLLIILLPRG-UHFFFAOYSA-N

> <FORMULA>
C6H11NO2

> <MOLECULAR_WEIGHT>
129.157

> <EXACT_MASS>
129.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.474269717299649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
piperidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.1239620485400845

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.063103444066459

> <JCHEM_PKA_STRONGEST_BASIC>
10.388033490366288

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.6653

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+,-)-pipecolic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000070

> <GENERIC_NAME>
Pipecolic acid

> <SYNONYMS>
()-Piperidine-2-carboxylic acid; (+/-)-2-Piperidinecarboxylate; (+/-)-2-Piperidinecarboxylic acid; (+/-)-Pipecolate; (+/-)-Pipecolic acid; (+/-)-Pipecolinate; (+/-)-Pipecolinic acid; (.+/-.)-2-Piperidinecarboxylic acid; (RS)-2-Piperidinecarboxylate; (RS)-2-Piperidinecarboxylic acid; .alpha.-Pipecolinic acid; 2-Carboxypiperidine; 2-Pipecolinic acid; 2-Piperidinecarboxylate; 2-Piperidinecarboxylic acid; 2-Piperidinylcarboxylic acid; a-Pipecolinate; a-Pipecolinic acid; acide pipecolique; acide piperidine-carboxylique-2; alpha-Pipecolinate; alpha-Pipecolinic acid; Dihydrobaikiane; DL-2-Piperidinecarboxylate; DL-2-Piperidinecarboxylic acid; DL-Homoproline; DL-Pipecolate; DL-Pipecolic acid; DL-Pipecolinate; DL-Pipecolinic acid; Hexahydro-2-picolinate; Hexahydro-2-picolinic acid; Hexahydropicolinate; Hexahydropicolinic acid; Homoproline; pipecolate; pipecolic acid; Pipecolic acid free base; Pipecolinate; Pipecolinic acid; piperidine-2-carboxylic acid; Piperolinate; Piperolinic acid

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