Mrv1652306031608232D          

 23 24  0  0  0  0            999 V2000
    8.6597    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    1.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    3.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874    4.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163    4.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    3.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308    2.8452    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
  9 14  1  4  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22  8  1  0  0  0  0
 22 10  1  0  0  0  0
 23  2  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044578

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C=C(N)COCCN1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3

> <INCHI_KEY>
OEBFVKDPQVFAPH-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O5

> <MOLECULAR_WEIGHT>
318.329

> <EXACT_MASS>
318.121571688

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.996304676795223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-amino-4-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]but-2-enoate

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.4555193289999995

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.929393899620827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.097902258243955

> <JCHEM_POLAR_SURFACE_AREA>
98.93

> <JCHEM_REFRACTIVITY>
84.8008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-amino-4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]but-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl 3-amino-4-[2-(phthalimido)ethoxy]crotonate

> <CAS>
265136-65-0

$$$$