Mrv0541 10101211122D
16 15 0 0 0 0 999 V2000
6.5704 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
3.7125 2.1434 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
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
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 3.3809 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
2.2836 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 3.3809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 3.7934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.7934 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
2 1 1 0 0 0 0
4 3 1 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
11 6 1 0 0 0 0
12 7 2 0 0 0 0
13 8 2 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0053658
> <DATABASE_NAME>
MIME
> <SMILES>
NCCC(C(O)=O)C(=O)CCC(N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O5/c10-4-3-5(8(13)14)7(12)2-1-6(11)9(15)16/h5-6H,1-4,10-11H2,(H,13,14)(H,15,16)
> <INCHI_KEY>
VEYRMJLLKXTDLF-UHFFFAOYSA-N
> <FORMULA>
C9H16N2O5
> <MOLECULAR_WEIGHT>
232.2337
> <EXACT_MASS>
232.105921632
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
22.673694356108257
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-(2-aminoethyl)-3-oxoheptanedioic acid
> <ALOGPS_LOGP>
-4.06
> <JCHEM_LOGP>
-5.793031277583511
> <ALOGPS_LOGS>
-1.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.894146074151848
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0170075844041366
> <JCHEM_PKA_STRONGEST_BASIC>
9.876416271322455
> <JCHEM_POLAR_SURFACE_AREA>
143.71
> <JCHEM_REFRACTIVITY>
53.9446
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-(2-aminoethyl)-3-oxoheptanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$