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2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid

ChemBase ID: 323959
Molecular Formular: C15H14N2O5
Molecular Mass: 302.28206
Monoisotopic Mass: 302.09027156
SMILES and InChIs

SMILES:
c12c(noc1CCN(C2)CC(=O)O)c1cc2c(OCO2)cc1
Canonical SMILES:
OC(=O)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C15H14N2O5/c18-14(19)7-17-4-3-11-10(6-17)15(16-22-11)9-1-2-12-13(5-9)21-8-20-12/h1-2,5H,3-4,6-8H2,(H,18,19)
InChIKey:
NWYOZYZDMGWKOL-UHFFFAOYSA-N

Cite this record

CBID:323959 http://www.chembase.cn/molecule-323959.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
IUPAC Traditional name
[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]acetic acid
Synonyms
[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]acetic acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11505598 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 1.3376063  H Acceptors
H Donor LogD (pH = 5.5) -1.5779254 
LogD (pH = 7.4) -1.6144495  Log P -1.5776416 
Molar Refractivity 75.9559 cm3 Polarizability 30.203634 Å3
Polar Surface Area 85.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.18  LOG S -4.48 
Polar Surface Area 85.03 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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