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1082766-16-2 molecular structure
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3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol

ChemBase ID: 123977
Molecular Formular: C9H8N2O2
Molecular Mass: 176.17202
Monoisotopic Mass: 176.05857751
SMILES and InChIs

SMILES:
n1c(onc1C)c1cc(O)ccc1
Canonical SMILES:
Oc1cccc(c1)c1onc(n1)C
InChI:
InChI=1S/C9H8N2O2/c1-6-10-9(13-11-6)7-3-2-4-8(12)5-7/h2-5,12H,1H3
InChIKey:
LRNKLYYRAKUFNN-UHFFFAOYSA-N

Cite this record

CBID:123977 http://www.chembase.cn/molecule-123977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
IUPAC Traditional name
3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
Synonyms
3-(3-methyl-1,2,4-oxadiazol-5-yl)phenol
CAS Number
1082766-16-2
MDL Number
MFCD11505289
PubChem SID
162218330
PubChem CID
29893097

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29893097 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.261479  H Acceptors
H Donor LogD (pH = 5.5) 2.0774534 
LogD (pH = 7.4) 2.0716202  Log P 2.0775287 
Molar Refractivity 58.381 cm3 Polarizability 18.090904 Å3
Polar Surface Area 59.15 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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