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113975-75-0 molecular structure
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methyl (2E)-2-(N-hydroxyimino)-2-(1H-indol-3-yl)acetate

ChemBase ID: 170660
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
c1ccc2c(c1)[nH]cc2/C(=N\O)/C(=O)OC
Canonical SMILES:
O/N=C(\c1c[nH]c2c1cccc2)/C(=O)OC
InChI:
InChI=1S/C11H10N2O3/c1-16-11(14)10(13-15)8-6-12-9-5-3-2-4-7(8)9/h2-6,12,15H,1H3/b13-10+
InChIKey:
GTPFAXDSMSVVGQ-JLHYYAGUSA-N

Cite this record

CBID:170660 http://www.chembase.cn/molecule-170660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2E)-2-(N-hydroxyimino)-2-(1H-indol-3-yl)acetate
IUPAC Traditional name
methyl (2E)-2-(N-hydroxyimino)-2-(1H-indol-3-yl)acetate
Synonyms
Indole-3-acetic Acid Methyl Ester α-Oxime
α-(Hydroxyimino)-1H-indole-3-acetic Acid Methyl Ester
CAS Number
113975-75-0
PubChem SID
164226570
PubChem CID
5403812

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H943280 external link Add to cart
PubChem 5403812 external link
Data Source Data ID Price
TRC
H943280 external link Add to cart Please log in.
Data Source Data ID
PubChem 5403812 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.359977  H Acceptors
H Donor LogD (pH = 5.5) 1.922045 
LogD (pH = 7.4) 0.9195968  Log P 1.9779567 
Molar Refractivity 57.933 cm3 Polarizability 23.22425 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Ether expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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