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162214415 molecular structure
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3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

ChemBase ID: 120062
Molecular Formular: C17H20O2
Molecular Mass: 256.3395
Monoisotopic Mass: 256.14632988
SMILES and InChIs

SMILES:
C1(C(=O)C2(C(C1CC2)(C)C)C)C(=O)c1ccccc1
Canonical SMILES:
O=C(C1C(=O)C2(C(C1CC2)(C)C)C)c1ccccc1
InChI:
InChI=1S/C17H20O2/c1-16(2)12-9-10-17(16,3)15(19)13(12)14(18)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
InChIKey:
IVDVAMTYPIOUEQ-UHFFFAOYSA-N

Cite this record

CBID:120062 http://www.chembase.cn/molecule-120062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
IUPAC Traditional name
3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
Synonyms
(1S,4R)-3-benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem SID
162214415
PubChem CID
2750023

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 2750023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.646907  H Acceptors
H Donor LogD (pH = 5.5) 4.0388427 
LogD (pH = 7.4) 3.8489647  Log P 4.0419035 
Molar Refractivity 74.6008 cm3 Polarizability 29.254404 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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