Home > Compound List > Compound details
162214394 molecular structure
click picture or here to close

3-formyl-1H-indole-6-carboxylic acid

ChemBase ID: 120041
Molecular Formular: C10H7NO3
Molecular Mass: 189.16748
Monoisotopic Mass: 189.04259309
SMILES and InChIs

SMILES:
[nH]1c2c(c(c1)C=O)ccc(C(=O)O)c2
Canonical SMILES:
O=Cc1c[nH]c2c1ccc(c2)C(=O)O
InChI:
InChI=1S/C10H7NO3/c12-5-7-4-11-9-3-6(10(13)14)1-2-8(7)9/h1-5,11H,(H,13,14)
InChIKey:
SZRGKSIBZRFCBG-UHFFFAOYSA-N

Cite this record

CBID:120041 http://www.chembase.cn/molecule-120041.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-formyl-1H-indole-6-carboxylic acid
IUPAC Traditional name
3-formyl-1H-indole-6-carboxylic acid
Synonyms
3-formyl-1H-indole-6-carboxylic acid
PubChem SID
162214394
PubChem CID
22633344

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22633344 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9039178  H Acceptors
H Donor LogD (pH = 5.5) -0.15982608 
LogD (pH = 7.4) -1.7694695  Log P 1.442093 
Molar Refractivity 50.9847 cm3 Polarizability 19.761097 Å3
Polar Surface Area 70.16 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle