Psoralen
  Mrv1652305201902232D          

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   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 O   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
    3.5724   -0.4125    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
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    1.4289   -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
  1  2  2  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0825

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1OC2=CC3=C(C=CO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

> <INCHI_KEY>
ZCCUUQDIBDJBTK-UHFFFAOYSA-N

> <FORMULA>
C11H6O3

> <MOLECULAR_WEIGHT>
186.166

> <EXACT_MASS>
186.031694053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.095235182105146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.9424830159999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8920811389599157

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
50.389700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psoralen

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0825

> <NAME>
Psoralen

> <CAS>
66-97-7

> <SYNONYMS>
2H-Furo[3,2-g]chromen-2-one; 3-(6-Hydroxy-5-benzofuranyl)-2-propenoic acid delta-lactone; 5-Benzofuranacrylic acid, 6-hydroxy-, delta-lactone; 6,7-Furanocoumarin; 6-Hydroxy-5-benzofuranacrylic acid beta-lactone; 6-Hydroxy-5-benzofuranacrylic acid delta-lactone; 6-Hydroxy-5-benzofuranacrylic acid gamma-lactone; 7H-Furo(3,2-g)(1)benzopyran-7-one; 7H-Furo[3,2-g]benzopyran-7-one; 7H-Furo[3,2-g]chromen-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 9CI; Ficusin; Furo(2',3',7,6)coumarin; Furo(3,2-g)-coumarin; Furo(4',5',6,7)coumarin; Furocoumarin; Furo[2',3':7,6]coumarin; Furo[2'.3':7.6]coumarin; Furo[3,2-g]coumarin; Furo[4',5':6,7]coumarin; Phytoalexin; Phytoalexin-CMPD; Psoralene; Psorline-p

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Industrial/Workplace Toxin; Natural Compound

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