Mrv1652306031606562D          

 23 22  0  0  0  0            999 V2000
  -11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7553    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315    5.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605    4.8908    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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043469

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCNCCNCCNCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14-20-15-16-21-17-18(22)23/h19-21H,2-17H2,1H3,(H,22,23)

> <INCHI_KEY>
FSKNXCHJIFBRBT-UHFFFAOYSA-N

> <FORMULA>
C18H39N3O2

> <MOLECULAR_WEIGHT>
329.529

> <EXACT_MASS>
329.304227508

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.985126963485015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-{[2-(dodecylamino)ethyl]amino}ethyl)amino]acetic acid

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
0.6577459795261651

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.047577716151566

> <JCHEM_PKA_STRONGEST_BASIC>
10.001290777913917

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
96.90839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2-{[2-(dodecylamino)ethyl]amino}ethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dodicin

> <CAS>
6843-97-6

$$$$