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71556-74-6 molecular structure
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3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one

ChemBase ID: 101048
Molecular Formular: C15H21NO2
Molecular Mass: 247.33274
Monoisotopic Mass: 247.15722892
SMILES and InChIs

SMILES:
C1(=O)C(c2cc(O)ccc2)(CC)CCCCN1C
Canonical SMILES:
CCC1(CCCCN(C1=O)C)c1cccc(c1)O
InChI:
InChI=1S/C15H21NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h6-8,11,17H,3-5,9-10H2,1-2H3
InChIKey:
YFSJZMANJNLCOQ-UHFFFAOYSA-N

Cite this record

CBID:101048 http://www.chembase.cn/molecule-101048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
IUPAC Traditional name
3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
Synonyms
3-ethyl-3-(3-hydroxyphenyl)-1-methylazepan-2-one
CAS Number
71556-74-6
MDL Number
MFCD00276840
PubChem SID
162086710
PubChem CID
2794573

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 2794573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.416149  H Acceptors
H Donor LogD (pH = 5.5) 2.9069595 
LogD (pH = 7.4) 2.902872  Log P 2.907012 
Molar Refractivity 72.109 cm3 Polarizability 27.980991 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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