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1402836-58-1 molecular structure
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1-cyclohexyl-2-{5H-imidazo[4,3-a]isoindol-5-yl}ethan-1-ol

ChemBase ID: 313000
Molecular Formular: C18H22N2O
Molecular Mass: 282.38008
Monoisotopic Mass: 282.17321333
SMILES and InChIs

SMILES:
c1cc2c(cc1)C(n1c2cnc1)CC(C1CCCCC1)O
Canonical SMILES:
OC(C1CCCCC1)CC1c2ccccc2c2n1cnc2
InChI:
InChI=1S/C18H22N2O/c21-18(13-6-2-1-3-7-13)10-16-14-8-4-5-9-15(14)17-11-19-12-20(16)17/h4-5,8-9,11-13,16,18,21H,1-3,6-7,10H2
InChIKey:
YTRRAUACYORZLX-UHFFFAOYSA-N

Cite this record

CBID:313000 http://www.chembase.cn/molecule-313000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-2-{5H-imidazo[4,3-a]isoindol-5-yl}ethan-1-ol
IUPAC Traditional name
1-cyclohexyl-2-{5H-imidazo[4,3-a]isoindol-5-yl}ethanol
Synonyms
NLG919
CAS Number
1402836-58-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S7111 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.69336  H Acceptors
H Donor LogD (pH = 5.5) 2.5428917 
LogD (pH = 7.4) 2.973246  Log P 3.0005808 
Molar Refractivity 83.7209 cm3 Polarizability 33.775272 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
IDO expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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