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MFCD09040702 molecular structure
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7H,8H-[1,4]dioxino[2,3-g]cinnoline-3-carboxylic acid

ChemBase ID: 280107
Molecular Formular: C11H8N2O4
Molecular Mass: 232.19222
Monoisotopic Mass: 232.04840675
SMILES and InChIs

SMILES:
c1(nnc2c(c1)cc1c(c2)OCCO1)C(=O)O
Canonical SMILES:
OC(=O)c1nnc2c(c1)cc1c(c2)OCCO1
InChI:
InChI=1S/C11H8N2O4/c14-11(15)8-3-6-4-9-10(17-2-1-16-9)5-7(6)12-13-8/h3-5H,1-2H2,(H,14,15)
InChIKey:
ILMVHJDNMYEBEX-UHFFFAOYSA-N

Cite this record

CBID:280107 http://www.chembase.cn/molecule-280107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7H,8H-[1,4]dioxino[2,3-g]cinnoline-3-carboxylic acid
IUPAC Traditional name
7H,8H-[1,4]dioxino[2,3-g]cinnoline-3-carboxylic acid
Synonyms
7,8-dihydro[1,4]dioxino[2,3-g]cinnoline-3-carboxylic acid
MDL Number
MFCD09040702
PubChem SID
180665638
PubChem CID
16228748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87179 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.60943013  H Acceptors
H Donor LogD (pH = 5.5) -1.2763593 
LogD (pH = 7.4) -2.6504984  Log P -0.3536996 
Molar Refractivity 57.6842 cm3 Polarizability 22.739624 Å3
Polar Surface Area 81.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.966 expand Show data source
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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