Mrv1652306031608362D          

 19 19  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044823

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CCO)C1=CC(=C(NCCO)C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N3O4/c1-2-14(6-8-17)10-3-4-11(13-5-7-16)12(9-10)15(18)19/h3-4,9,13,16-17H,2,5-8H2,1H3

> <INCHI_KEY>
SSRBPSAPLFYFAX-UHFFFAOYSA-N

> <FORMULA>
C12H19N3O4

> <MOLECULAR_WEIGHT>
269.301

> <EXACT_MASS>
269.137556104

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
28.20170617267204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethan-1-ol

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
1.1206559219999999

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.28272598031922

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588402387002212

> <JCHEM_PKA_STRONGEST_BASIC>
2.875239024683652

> <JCHEM_POLAR_SURFACE_AREA>
101.54999999999998

> <JCHEM_REFRACTIVITY>
75.33829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl}amino)ethanol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[N-ethyl-N-(2-hydroxyethyl)amino]-1-(2-hydroxyethyl)amino-2-nitrobenzene

> <CAS>
104516-93-0

$$$$