Mrv0541 02241205112D          

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M  END
> <DATABASE_ID>
T3D3103

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)CC(C1=CC=CO1)C1=C(O)OC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,20H,9H2,1H3

> <INCHI_KEY>
VGVYRHYDNGFIGF-UHFFFAOYSA-N

> <FORMULA>
C17H14O5

> <MOLECULAR_WEIGHT>
298.2901

> <EXACT_MASS>
298.084123558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.885472751908512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(furan-2-yl)-3-oxobutyl]-2-hydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.5026496866666665

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.85996952613128

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.470198519666691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.270920476504546

> <JCHEM_POLAR_SURFACE_AREA>
76.74000000000001

> <JCHEM_REFRACTIVITY>
88.4537

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumarin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3103

> <NAME>
Fumarin

> <CAS>
117-52-2

> <SYNONYMS>
3-(1-Furyl-3-acetylethyl)-4-hydroxycoumarin; 3-(a-Furyl-b-acetylaethyl)-4-hydroxycumarin; 3-(alpha-Acetonyl-2-furylmethyl)-4-hydroxycoumarin; 3-(alpha-Acetonylfurfuryl)-4-hydroxycoumarin; 3-(alpha-Acetonylfuryl)-4-hydroxy-coumarin; 3-(alpha-Furyl-beta-acetylaethyl)-4-hydroxycumarin; 3-[1-(2-Furyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one; 4-(2-Furyl)-4-(4-hydroxy-3-coumarinyl)-2-butanone; 4-(2-Furyl)-4-(4-hydroxy-3-kumarinyl)-2-butanon; Coumafuryl; Cumafuryl; Foumarin; Fumasol; Furmarin; Kill-ko rat; Krumkil; Kumatox; Lurat; Mouse blues; Rat-a-way; Ratafin; Tomarin

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Pesticide; Ester; Synthetic Compound

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