Mrv1652306031606102D          

 21 21  0  0  0  0            999 V2000
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    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
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    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
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    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
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  4  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042771

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)CCC1=CC(N)=CC=C1C(=O)N=C(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O2/c1-4-15(20)18-16(21)14-8-7-13(17)11-12(14)9-10-19(5-2)6-3/h7-8,11H,4-6,9-10,17H2,1-3H3,(H,18,20,21)

> <INCHI_KEY>
KFVINGKPXQSPNP-UHFFFAOYSA-N

> <FORMULA>
C16H25N3O2

> <MOLECULAR_WEIGHT>
291.395

> <EXACT_MASS>
291.194677057

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.636757552040045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-amino-2-[2-(diethylamino)ethyl]benzoyl}propanimidic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
0.39422144442749246

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.372714280815761

> <JCHEM_PKA_STRONGEST_BASIC>
9.03894931231535

> <JCHEM_POLAR_SURFACE_AREA>
78.91999999999999

> <JCHEM_REFRACTIVITY>
87.14619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-amino-2-[2-(diethylamino)ethyl]benzoyl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
propionylprocainamide

> <CAS>
67635-46-5

$$$$