Mrv0541 07301213452D
15 14 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
-2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 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
-4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 1.3184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 2.1434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5691 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1414 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4270 3.3809 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
6 5 1 0 0 0 0
7 1 1 0 0 0 0
7 3 1 0 0 0 0
8 2 1 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
11 4 1 0 0 0 0
11 5 1 0 0 0 0
12 6 2 0 0 0 0
13 7 2 0 0 0 0
14 9 2 0 0 0 0
15 9 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031662
> <DATABASE_NAME>
MIME
> <SMILES>
NC(CCC(=O)CCNCC=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c10-8(9(14)15)2-1-7(13)3-4-11-5-6-12/h6,8,11H,1-5,10H2,(H,14,15)
> <INCHI_KEY>
SSNXXAXHQSXHKM-UHFFFAOYSA-N
> <FORMULA>
C9H16N2O4
> <MOLECULAR_WEIGHT>
216.2343
> <EXACT_MASS>
216.11100701
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
21.859426687031892
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-5-oxo-7-[(2-oxoethyl)amino]heptanoic acid
> <ALOGPS_LOGP>
-2.41
> <JCHEM_LOGP>
-4.09594434876971
> <ALOGPS_LOGS>
-1.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
16.46114334746974
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2983469094846796
> <JCHEM_PKA_STRONGEST_BASIC>
8.958968881962512
> <JCHEM_POLAR_SURFACE_AREA>
109.49
> <JCHEM_REFRACTIVITY>
52.8317
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.00e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-oxo-7-[(2-oxoethyl)amino]heptanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$