Mrv1533004171504322D
16 18 0 0 0 0 999 V2000
-0.0404 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 -1.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
2 9 1 0 0 0 0
9 10 2 0 0 0 0
3 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
11 16 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0015746
> <DATABASE_NAME>
MIME
> <SMILES>
OC1=C(C2CCCN2C1=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c15-12-11(9-5-2-1-3-6-9)10-7-4-8-14(10)13(12)16/h1-3,5-6,10,15H,4,7-8H2
> <INCHI_KEY>
APSZCQZJXWEGJS-UHFFFAOYSA-N
> <FORMULA>
C13H13NO2
> <MOLECULAR_WEIGHT>
215.252
> <EXACT_MASS>
215.094628663
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
22.972099638604078
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxy-7-phenyl-2,3,5,7a-tetrahydro-1H-pyrrolizin-5-one
> <ALOGPS_LOGP>
0.80
> <JCHEM_LOGP>
1.2606031500000001
> <ALOGPS_LOGS>
-1.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.76149421807618
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.174309646132913
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2712277785294988
> <JCHEM_POLAR_SURFACE_AREA>
40.54
> <JCHEM_REFRACTIVITY>
61.64950000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-phenyl-5,6,7,7a-tetrahydropyrrolizin-3-one
> <JCHEM_VEBER_RULE>
0
$$$$