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22292-91-7 molecular structure
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2,4-dimethyl-2,3,4,4a,12,12a-hexahydro-1H-5-oxa-2-azatetraphen-4a-ol

ChemBase ID: 128554
Molecular Formular: C18H21NO2
Molecular Mass: 283.36484
Monoisotopic Mass: 283.15722892
SMILES and InChIs

SMILES:
OC12Oc3c(c4ccccc4cc3)CC1CN(CC2C)C
Canonical SMILES:
CN1CC2Cc3c(OC2(C(C1)C)O)ccc1c3cccc1
InChI:
InChI=1S/C18H21NO2/c1-12-10-19(2)11-14-9-16-15-6-4-3-5-13(15)7-8-17(16)21-18(12,14)20/h3-8,12,14,20H,9-11H2,1-2H3
InChIKey:
RQYOELZDSAMKIU-UHFFFAOYSA-N

Cite this record

CBID:128554 http://www.chembase.cn/molecule-128554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dimethyl-2,3,4,4a,12,12a-hexahydro-1H-5-oxa-2-azatetraphen-4a-ol
IUPAC Traditional name
naranol
Synonyms
Naranol
CAS Number
22292-91-7
PubChem SID
162222861
PubChem CID
31117
Chemspider ID
28874
Unique Ingredient Identifier
752168P7XM
Wikipedia Title
Naranol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.4231  H Acceptors
H Donor LogD (pH = 5.5) 1.4225017 
LogD (pH = 7.4) 3.0607862  Log P 3.4162908 
Molar Refractivity 82.947 cm3 Polarizability 33.889725 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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