Mrv0541 02241220202D          

 18 18  0  0  0  0            999 V2000
    0.4942    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    1.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2473   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4122   -0.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1537   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    0.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023114

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(CCCCNCC(=O)C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O4/c13-9(12(16)17)4-1-2-6-14-8-10(15)11-5-3-7-18-11/h3,5,7,9,14H,1-2,4,6,8,13H2,(H,16,17)

> <INCHI_KEY>
YQHPCDPFXQXCMV-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O4

> <MOLECULAR_WEIGHT>
254.2823

> <EXACT_MASS>
254.126657074

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.739377382441127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoic acid

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-2.424752093294464

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.37905421052098

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.05534697796112

> <JCHEM_PKA_STRONGEST_BASIC>
9.34018489994396

> <JCHEM_POLAR_SURFACE_AREA>
105.56

> <JCHEM_REFRACTIVITY>
64.8767

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-6-{[2-(furan-2-yl)-2-oxoethyl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-Furosine

> <CAS>
19746-33-9

$$$$