1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1H-cyclopenta[a]naphthalene-1,2,3-triol

2.1.2 InChI

InChI=1S/C13H10O3/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13(11)16/h1-6,12,14-16H

2.1.3 InChI Key

MGBQSTRJZWMQBF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=CC3=C2C(C(=C3O)O)O

2.2 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₀O₃
Molecular Weight	214.22 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	214.062994177 g/mol
Monoisotopic Mass	214.062994177 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	323
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Benzindene Triol