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527681-43-2 molecular structure
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2H-chromene-6-carboxylic acid

ChemBase ID: 291368
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
O=C(c1cc2C=CCOc2cc1)O
Canonical SMILES:
OC(=O)c1ccc2c(c1)C=CCO2
InChI:
InChI=1S/C10H8O3/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h1-4,6H,5H2,(H,11,12)
InChIKey:
ZMGWNKLTJQXNAB-UHFFFAOYSA-N

Cite this record

CBID:291368 http://www.chembase.cn/molecule-291368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H-chromene-6-carboxylic acid
IUPAC Traditional name
2H-chromene-6-carboxylic acid
Synonyms
2H-Chromene-6-carboxylic acid
CAS Number
527681-43-2
MDL Number
MFCD18250008
PubChem SID
180676899
PubChem CID
22313351

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22313351 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3066573  H Acceptors
H Donor LogD (pH = 5.5) 0.6159858 
LogD (pH = 7.4) -1.123836  Log P 1.8343004 
Molar Refractivity 48.6506 cm3 Polarizability 17.96619 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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