Mrv0541 05061311562D          

 14 14  0  0  0  0            999 V2000
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033726

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCCCN1C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2/c11-9(10(13)14)5-1-2-6-12-7-3-4-8-12/h3-4,7-9H,1-2,5-6,11H2,(H,13,14)

> <INCHI_KEY>
KVCPIDDKLUDCQJ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.2462

> <EXACT_MASS>
196.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.67853944278422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-(1H-pyrrol-1-yl)hexanoic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.070139808801657

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.695743118707368

> <JCHEM_PKA_STRONGEST_BASIC>
9.526529182551688

> <JCHEM_POLAR_SURFACE_AREA>
68.25

> <JCHEM_REFRACTIVITY>
53.604200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-(pyrrol-1-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-alpha-Amino-1H-pyrrole-1-hexanoic acid

> <CAS>
156539-32-1

$$$$