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1,6,7,8-tetrahydro-as-indacen-3(2H)-one - Compound Summary (CID 638795)

Depositor-Supplied Synonyms: (Total: 3)
Sort:
1,6,7,8-tetrahydro-as-indacen-3(2H)-one
as-indacen-3(2H)-one, 1,6,7,8-tetrahydro-
InChI=1/C12H12O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h4-5H,1-3,6-7H


Properties Computed from Structure:
Molecular Weight172.22308 [g/mol]
Molecular FormulaC12H12O
XLogP3-AA2.5
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count0
Tautomer Count2
Exact Mass172.088815
MonoIsotopic Mass172.088815
Topological Polar Surface Area17.1
Heavy Atom Count13
Formal Charge0
Complexity233
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: 2,6,7,8-tetrahydro-1H-as-indacen-3-one
Canonical SMILES: C1CC2=C(C1)C3=C(C=C2)C(=O)CC3
InChI: InChI=1S/C12H12O/c13-12-7-6-10-9-3-1-2-8(9)4-5-11(10)12/h4-5H,1-3,6-7H2
InChIKey: PRGSEJOOVBWISD-UHFFFAOYSA-N


Compound Information:
CID 638795   
Create Date: 2006-01-25


Similar Compounds: 430 Links
Similar Conformers: 6726 Links    View Conformers


Substance Information:
Substances: 3 Links

Category: [for same structure substances]
Biological Properties: 1 Link
   DiscoveryGate ( 1 )
SID 8704884 - External ID: 638795

Physical Properties: 1 Link
   NMRShiftDB ( 1 )
SID 590659 - External ID: 10018372

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 43760963 - External ID: 554271
     

2D

3D
Compound ID638795
Molecular Weight172.22308 [g/mol]
Molecular FormulaC12H12O
XLogP3-AA2.5
H-Bond Donor0
H-Bond Acceptor1


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