Umbelliferone
Mrv1572001071617272D
12 13 0 0 0 0 999 V2000
-1.4289 -1.6500 0.0000 O 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
0.0000 -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 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 -0.4125 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
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 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 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 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
5 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
10 12 1 0 0 0 0
4 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001094
> <DATABASE_NAME>
foodb
> <SMILES>
OC1=CC2=C(C=C1)C=CC(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
> <INCHI_KEY>
ORHBXUUXSCNDEV-UHFFFAOYSA-N
> <FORMULA>
C9H6O3
> <MOLECULAR_WEIGHT>
162.144
> <EXACT_MASS>
162.031694053
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
15.369727808099249
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-hydroxy-2H-chromen-2-one
> <ALOGPS_LOGP>
1.85
> <JCHEM_LOGP>
1.4797942936666666
> <ALOGPS_LOGS>
-1.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8357602201831815
> <JCHEM_PKA_STRONGEST_BASIC>
-6.940639034952481
> <JCHEM_POLAR_SURFACE_AREA>
46.53
> <JCHEM_REFRACTIVITY>
43.5295
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
umbelliferone
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001094
> <GENERIC_NAME>
Umbelliferone
$$$$