Mrv1652304222022262D
11 10 0 0 0 0 999 V2000
-1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3572 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.0311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 7 2 0 0 0 0
1 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
2 11 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB000144
> <DATABASE_NAME>
M2MDB
> <SMILES>
N[C@@H](CCCC(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
> <INCHI_KEY>
OYIFNHCXNCRBQI-BYPYZUCNSA-N
> <FORMULA>
C6H11NO4
> <MOLECULAR_WEIGHT>
161.1558
> <EXACT_MASS>
161.068807845
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.528857992657501
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-aminohexanedioic acid
> <ALOGPS_LOGP>
-3.43
> <JCHEM_LOGP>
-2.799617140954382
> <ALOGPS_LOGS>
-0.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.417593887349678
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.014430671538277
> <JCHEM_PKA_STRONGEST_BASIC>
9.52703004922271
> <JCHEM_POLAR_SURFACE_AREA>
100.62
> <JCHEM_REFRACTIVITY>
35.8887
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.27e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
aminoadipate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB00510
> <GENERIC_NAME>
Aminoadipic acid
$$$$