Mrv1652304132217512D
15 15 0 0 0 0 999 V2000
1.4289 3.3000 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
1.4289 0.8250 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
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 1 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 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
6 1 1 0 0 0 0
6 5 1 0 0 0 0
7 3 1 0 0 0 0
7 5 1 0 0 0 0
8 4 1 0 0 0 0
8 9 1 1 0 0 0
10 7 1 0 0 0 0
10 8 1 0 0 0 0
11 6 2 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
14 7 1 0 0 0 0
8 15 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0340288
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C1(CC(C)=O)CCC[C@]([H])(N1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-6(11)5-7-3-2-4-8(10-7)9(12)13/h7-8,10H,2-5H2,1H3,(H,12,13)/t7?,8-/m0/s1
> <INCHI_KEY>
MKEXPIVTMXFKGD-MQWKRIRWSA-N
> <FORMULA>
C9H15NO3
> <MOLECULAR_WEIGHT>
185.223
> <EXACT_MASS>
185.105193347
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.495197400957004
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-6-(2-oxopropyl)piperidine-2-carboxylic acid
> <JCHEM_LOGP>
-2.0194581224415877
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.807889683203797
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9032921097983513
> <JCHEM_PKA_STRONGEST_BASIC>
9.940628547601408
> <JCHEM_POLAR_SURFACE_AREA>
66.4
> <JCHEM_REFRACTIVITY>
46.6706
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-(2-oxopropyl)piperidine-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$