2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid|({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid|[(3-Cyano-5,6,7,8,9,10-hexahydrocycloocta[b]py...

General Information

Structure

Molecular Formula

C₁₄H₁₆N₂O₂S

Molecular Mass

276.35404

Exact Mass

276.09324876

Charge

InChI

InChI=1S/C14H16N2O2S/c15-8-11-7-10-5-3-1-2-4-6-12(10)16-14(11)19-9-13(17)18/h7H,1-6,9H2,(H,17,18)

InChIKey

OACLTDATRCMMKT-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc2CCCCCCc2nc1SCC(=O)O

Isomeric Smiles

n1c(c(cc2c1CCCCCC2)C#N)SCC(=O)O

Calculated Properties

JChem

Acid pKa

3.3731818

H Acceptors

H Donor

LogD (pH = 5.5)

1.1005002

LogD (pH = 7.4)

-0.19389035

Log P

3.2163012

Molar Refractivity

75.1877

Polarizability

28.703539

Polar Surface Area

73.98

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid

IUPAC Traditional name

({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)acetic acid

Synonyms

[(3-Cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)thio]acetic acid

Names and Identifiers

Registration numbers

PubChem CID

1415451

PubChem SID

162103876

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:76794