Mrv1652309092223122D
18 18 0 0 0 0 999 V2000
0.9059 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4934 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3316 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 -1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 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
8 13 1 0 0 0 0
11 14 1 0 0 0 0
6 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341346
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOC(=O)C(CC1=CC=C(O)C=C1)NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)
> <INCHI_KEY>
SKAWDTAMLOJQNK-UHFFFAOYSA-N
> <FORMULA>
C13H17NO4
> <MOLECULAR_WEIGHT>
251.282
> <EXACT_MASS>
251.115758031
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
26.370532520001824
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
> <JCHEM_LOGP>
1.0955983449999998
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.669478575143927
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503202719176175
> <JCHEM_PKA_STRONGEST_BASIC>
-1.9833674386402245
> <JCHEM_POLAR_SURFACE_AREA>
75.63
> <JCHEM_REFRACTIVITY>
66.05870000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-acetamido-3-(4-hydroxyphenyl)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$