Mrv1652306172222182D
19 19 0 0 0 0 999 V2000
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 6 1 0 0 0 0
12 9 2 0 0 0 0
13 10 2 0 0 0 0
13 12 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 4 0 0 0
16 14 2 0 0 0 0
17 14 1 0 0 0 0
18 15 2 0 0 0 0
19 15 1 0 0 0 0
M CHG 1 17 -1
M END
> <DATABASE_ID>
MMDBc0056154
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCC([O-])=NC1=CC=CC=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1
> <INCHI_KEY>
DIBJPKPIMHBNDD-UHFFFAOYSA-M
> <FORMULA>
C15H20NO3
> <MOLECULAR_WEIGHT>
262.33
> <EXACT_MASS>
262.144867088
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
39
> <JCHEM_AVERAGE_POLARIZABILITY>
29.202121106518376
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-(2-carboxyphenyl)octanecarboximidate
> <JCHEM_LOGP>
4.519374933666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.787265567827002
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.808441198728655
> <JCHEM_PKA_STRONGEST_BASIC>
-0.03801646986223295
> <JCHEM_POLAR_SURFACE_AREA>
72.72
> <JCHEM_REFRACTIVITY>
87.11450000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
N-(2-carboxyphenyl)octanecarboximidate
> <JCHEM_VEBER_RULE>
0
$$$$