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85-06-3 molecular structure
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2-methylbenzo[f]quinoline

ChemBase ID: 180470
Molecular Formular: C14H11N
Molecular Mass: 193.24384
Monoisotopic Mass: 193.08914936
SMILES and InChIs

SMILES:
n1cc(cc2c3c(ccc12)cccc3)C
Canonical SMILES:
Cc1cnc2c(c1)c1ccccc1cc2
InChI:
InChI=1S/C14H11N/c1-10-8-13-12-5-3-2-4-11(12)6-7-14(13)15-9-10/h2-9H,1H3
InChIKey:
GDYIXQSZWGQBMB-UHFFFAOYSA-N

Cite this record

CBID:180470 http://www.chembase.cn/molecule-180470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzo[f]quinoline
IUPAC Traditional name
2-methylbenzo[f]quinoline
Synonyms
3-Methylbenzo-5,6-quinoline
CAS Number
85-06-3
PubChem SID
164236380
PubChem CID
170172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 170172 external link
Chemik CHH16538 external link Add to cart
Data Source Data ID Price
Chemik
CHH16538 external link Add to cart Please log in.
Data Source Data ID
PubChem 170172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5792148  LogD (pH = 7.4) 3.6330624 
Log P 3.6337986  Molar Refractivity 61.4707 cm3
Polarizability 26.512083 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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