Mrv1652305221920332D
13 12 0 0 0 0 999 V2000
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 3.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 1.3184 0.0000 O 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
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 1 1 0 0 0 0
8 5 1 0 0 0 0
8 7 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 2 0 0 0 0
12 9 2 0 0 0 0
13 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032872
> <DATABASE_NAME>
MIME
> <SMILES>
CC(N)C(=O)CCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)
> <INCHI_KEY>
GUAHPAJOXVYFON-UHFFFAOYSA-N
> <FORMULA>
C9H17NO3
> <MOLECULAR_WEIGHT>
187.2362
> <EXACT_MASS>
187.120843415
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
20.499224271730384
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-amino-7-oxononanoic acid
> <ALOGPS_LOGP>
-1.96
> <JCHEM_LOGP>
-1.3484309149644158
> <ALOGPS_LOGS>
-1.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
17.49687458848288
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4482425387661815
> <JCHEM_PKA_STRONGEST_BASIC>
8.081666960488757
> <JCHEM_POLAR_SURFACE_AREA>
80.39
> <JCHEM_REFRACTIVITY>
48.7447
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-amino-7-oxononanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$