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5-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-yl}-2-hydroxybenzoic acid

ChemBase ID: 460230
Molecular Formular: C18H16N4O3
Molecular Mass: 336.34464
Monoisotopic Mass: 336.12224039
SMILES and InChIs

SMILES:
c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(C(=O)O)c(cc1)O
Canonical SMILES:
N#Cc1c(N)nc2c(c1c1ccc(c(c1)C(=O)O)O)N1CCC2CC1
InChI:
InChI=1S/C18H16N4O3/c19-8-12-14(10-1-2-13(23)11(7-10)18(24)25)16-15(21-17(12)20)9-3-5-22(16)6-4-9/h1-2,7,9,23H,3-6H2,(H2,20,21)(H,24,25)
InChIKey:
CYVYNHGGSLXOGE-UHFFFAOYSA-N

Cite this record

CBID:460230 http://www.chembase.cn/molecule-460230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-yl}-2-hydroxybenzoic acid
IUPAC Traditional name
5-{5-amino-4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-3-yl}-2-hydroxybenzoic acid
Synonyms
5-(6-amino-7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-8-yl)-2-hydroxybenzoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 2.5977292  H Acceptors
H Donor LogD (pH = 5.5) -0.12957488 
LogD (pH = 7.4) -0.9330486  Log P 1.0647541 
Molar Refractivity 93.7682 cm3 Polarizability 35.0987 Å3
Polar Surface Area 123.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -4.22 
Polar Surface Area 123.47 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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