Mrv1652309122216352D
17 17 0 0 0 0 999 V2000
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
0.7145 -1.2375 0.0000 O 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
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 4 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
7 8 1 4 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 2 0 0 0 0
10 17 1 0 0 0 0
M END
> <DATABASE_ID>
NP0329818
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=CC=C(CCN=C(O)C(C)=CC)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO2/c1-4-11(2)14(16)15-10-9-12-5-7-13(17-3)8-6-12/h4-8H,9-10H2,1-3H3,(H,15,16)
> <INCHI_KEY>
KGZJCONTSAVXLQ-UHFFFAOYSA-N
> <FORMULA>
C14H19NO2
> <MOLECULAR_WEIGHT>
233.311
> <EXACT_MASS>
233.141578856
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
27.139219202002685
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid
> <JCHEM_LOGP>
2.8239233267864225
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.889461775582145
> <JCHEM_PKA_STRONGEST_BASIC>
6.850272139445857
> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001
> <JCHEM_REFRACTIVITY>
70.39340000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(4-methoxyphenyl)ethyl]-2-methylbut-2-enimidic acid
> <JCHEM_VEBER_RULE>
0
$$$$