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1623-09-2 | 1H-Inden-5-ol, 6-(1,1-dimethylethyl)-2,3-dihydro-
CAS No: 1623-09-2 Catalog No: AG001SZF MDL No:
Product Description
Catalog Number:
AG001SZF
Chemical Name:
1H-Inden-5-ol, 6-(1,1-dimethylethyl)-2,3-dihydro-
CAS Number:
1623-09-2
Molecular Formula:
C13H18O
Molecular Weight:
190.2814
IUPAC Name:
6-tert-butyl-2,3-dihydro-1H-inden-5-ol
InChI:
InChI=1S/C13H18O/c1-13(2,3)11-7-9-5-4-6-10(9)8-12(11)14/h7-8,14H,4-6H2,1-3H3
InChI Key:
CJQCYICTQKBKLY-UHFFFAOYSA-N
SMILES:
Oc1cc2CCCc2cc1C(C)(C)C
NSC Number:
33084
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.136g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
190.286g/mol
Monoisotopic Mass:
190.136g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Discovery of novel SERCA inhibitors by virtual screening of a large compound library. | European journal of medicinal chemistry 20110501 |
| Structure-based virtual screening for novel inhibitors of the sarco/endoplasmic reticulum calcium ATPase and their experimental evaluation. | Bioorganic & medicinal chemistry 20090201 |
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