Mrv1652310051713202D
20 22 0 0 0 0 999 V2000
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 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
6.4302 -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
2.1434 -0.4125 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 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
4.2868 0.0000 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
2.8579 0.8250 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
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
8 5 2 0 0 0 0
8 6 1 0 0 0 0
9 3 2 0 0 0 0
10 4 2 0 0 0 0
10 9 1 0 0 0 0
11 5 1 0 0 0 0
12 7 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 6 2 0 0 0 0
15 11 2 0 0 0 0
15 12 1 0 0 0 0
15 14 1 0 0 0 0
16 8 1 0 0 0 0
17 10 1 0 0 0 0
18 11 1 0 0 0 0
19 12 2 0 0 0 0
20 13 1 0 0 0 0
20 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005026
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2
> <INCHI_KEY>
LSLXUDALHVEMQB-UHFFFAOYSA-N
> <FORMULA>
C15H12O5
> <MOLECULAR_WEIGHT>
272.2528
> <EXACT_MASS>
272.068473494
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
27.08430519567436
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(2-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
2.45
> <JCHEM_LOGP>
2.835108050333333
> <ALOGPS_LOGS>
-2.95
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.96705951923016
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.840813013212041
> <JCHEM_PKA_STRONGEST_BASIC>
-4.950690505920836
> <JCHEM_POLAR_SURFACE_AREA>
86.99
> <JCHEM_REFRACTIVITY>
71.28980000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005026
> <GENERIC_NAME>
Citronetin
$$$$