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162214495 molecular structure
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5,6,7-trimethoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one

ChemBase ID: 120142
Molecular Formular: C15H17NO4
Molecular Mass: 275.29978
Monoisotopic Mass: 275.11575803
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cc(c(c3OC)OC)OC)CCCC2=O
Canonical SMILES:
COc1cc2[nH]c3c(c2c(c1OC)OC)CCCC3=O
InChI:
InChI=1S/C15H17NO4/c1-18-11-7-9-12(15(20-3)14(11)19-2)8-5-4-6-10(17)13(8)16-9/h7,16H,4-6H2,1-3H3
InChIKey:
CEEGVJOMOKTGHA-UHFFFAOYSA-N

Cite this record

CBID:120142 http://www.chembase.cn/molecule-120142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6,7-trimethoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one
IUPAC Traditional name
5,6,7-trimethoxy-2,3,4,9-tetrahydrocarbazol-1-one
Synonyms
5,6,7-trimethoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one
PubChem SID
162214495
PubChem CID
52897309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52897309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.959258  H Acceptors
H Donor LogD (pH = 5.5) 1.826874 
LogD (pH = 7.4) 1.826873  Log P 1.826874 
Molar Refractivity 74.6803 cm3 Polarizability 29.781563 Å3
Polar Surface Area 60.55 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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INTERNET

INTERNET

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