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95233-18-4 molecular structure
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2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 312799
Molecular Formular: C22H19ClO3
Molecular Mass: 366.83746
Monoisotopic Mass: 366.10227215
SMILES and InChIs

SMILES:
C1(=C(C(=O)c2c(C1=O)cccc2)O)[C@@H]1CC[C@H](CC1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)[C@@H]1CC[C@H](CC1)C1=C(O)C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKey:
KUCQYCKVKVOKAY-CTYIDZIISA-N

Cite this record

CBID:312799 http://www.chembase.cn/molecule-312799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-3-[(1r,4r)-4-(4-chlorophenyl)cyclohexyl]-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
atovaquone
Synonyms
Atovaquone (Atavaquone)
CAS Number
95233-18-4

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S3079 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.733868  H Acceptors
H Donor LogD (pH = 5.5) 4.7980695 
LogD (pH = 7.4) 3.3281546  Log P 4.9976463 
Molar Refractivity 103.1065 cm3 Polarizability 39.141586 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Free Base expand Show data source
Salt Data
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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