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162214478 molecular structure
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4-amino-5,8-dimethoxyquinoline-3-carboxylic acid

ChemBase ID: 120125
Molecular Formular: C12H12N2O4
Molecular Mass: 248.23468
Monoisotopic Mass: 248.07970687
SMILES and InChIs

SMILES:
c1(c2c(ncc1C(=O)O)c(ccc2OC)OC)N
Canonical SMILES:
COc1ccc(c2c1c(N)c(cn2)C(=O)O)OC
InChI:
InChI=1S/C12H12N2O4/c1-17-7-3-4-8(18-2)11-9(7)10(13)6(5-14-11)12(15)16/h3-5H,1-2H3,(H2,13,14)(H,15,16)
InChIKey:
UPMCTBJKUQVFMK-UHFFFAOYSA-N

Cite this record

CBID:120125 http://www.chembase.cn/molecule-120125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5,8-dimethoxyquinoline-3-carboxylic acid
IUPAC Traditional name
4-amino-5,8-dimethoxyquinoline-3-carboxylic acid
Synonyms
4-amino-5,8-dimethoxyquinoline-3-carboxylic acid
PubChem SID
162214478
PubChem CID
46397832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46397832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9431279  H Acceptors
H Donor LogD (pH = 5.5) -0.24901707 
LogD (pH = 7.4) -0.7210488  Log P -0.23995315 
Molar Refractivity 64.8623 cm3 Polarizability 25.462051 Å3
Polar Surface Area 94.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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