Mrv0541 05061306452D
21 22 0 0 0 0 999 V2000
5.0013 -0.4125 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
0.0000 0.0000 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
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 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
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 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
5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
6 5 2 0 0 0 0
7 3 1 0 0 0 0
8 4 2 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
12 11 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
13 11 1 0 0 0 0
14 9 2 0 0 0 0
15 10 2 0 0 0 0
15 14 1 0 0 0 0
16 12 1 0 0 0 0
17 14 1 0 0 0 0
18 1 1 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 16 2 0 0 0 0
20 17 2 0 0 0 0
21 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB010822
> <DATABASE_NAME>
foodb
> <SMILES>
CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)
> <INCHI_KEY>
APLMLPAZZRMWPT-UHFFFAOYSA-N
> <FORMULA>
C17H17NO3
> <MOLECULAR_WEIGHT>
283.3218
> <EXACT_MASS>
283.120843415
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
30.221631070904316
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(N-methyl-3-phenylpropanamido)benzoic acid
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
3.011513644666667
> <ALOGPS_LOGS>
-3.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.528812724207187
> <JCHEM_PKA_STRONGEST_BASIC>
-3.627558692792062
> <JCHEM_POLAR_SURFACE_AREA>
57.61
> <JCHEM_REFRACTIVITY>
80.61599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.80e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(N-methyl-3-phenylpropanamido)benzoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010822
> <GENERIC_NAME>
Methyl N-(3-phenylpropanoyl)anthranilate
$$$$