Mrv1533004241512522D
16 16 0 0 0 0 999 V2000
-2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 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
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 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 2.8875 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 N 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
3.5724 2.8875 0.0000 O 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
0.0000 1.6500 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
-0.7145 0.4125 0.0000 O 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
6 13 1 0 0 0 0
13 14 2 0 0 0 0
3 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341178
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC=C(CCNC(C)=O)C=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c1-9(14)13-7-6-10-4-5-11(15-2)12(8-10)16-3/h4-5,8H,6-7H2,1-3H3,(H,13,14)
> <INCHI_KEY>
WEQRLEDPPGQGOP-UHFFFAOYSA-N
> <FORMULA>
C12H17NO3
> <MOLECULAR_WEIGHT>
223.272
> <EXACT_MASS>
223.120843411
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
33
> <JCHEM_AVERAGE_POLARIZABILITY>
24.620511215931373
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
> <ALOGPS_LOGP>
1.81
> <JCHEM_LOGP>
0.8911795286666668
> <ALOGPS_LOGS>
-2.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.52715511559596
> <JCHEM_PKA_STRONGEST_BASIC>
-1.568408077363979
> <JCHEM_POLAR_SURFACE_AREA>
47.56
> <JCHEM_REFRACTIVITY>
61.65660000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$