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296790-56-2 molecular structure
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3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)benzoic acid

ChemBase ID: 310689
Molecular Formular: C16H12N2O3
Molecular Mass: 280.27808
Monoisotopic Mass: 280.08479225
SMILES and InChIs

SMILES:
n1(nc(c2c(c1=O)cccc2)C)c1cc(C(=O)O)ccc1
Canonical SMILES:
OC(=O)c1cccc(c1)n1nc(C)c2c(c1=O)cccc2
InChI:
InChI=1S/C16H12N2O3/c1-10-13-7-2-3-8-14(13)15(19)18(17-10)12-6-4-5-11(9-12)16(20)21/h2-9H,1H3,(H,20,21)
InChIKey:
WEOHRRADPCYDSW-UHFFFAOYSA-N

Cite this record

CBID:310689 http://www.chembase.cn/molecule-310689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)benzoic acid
IUPAC Traditional name
3-(4-methyl-1-oxophthalazin-2-yl)benzoic acid
Synonyms
3-(4-methyl-1-oxophthalazin-2(1H)-yl)benzoic acid
CAS Number
296790-56-2
MDL Number
MFCD00577826

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7376621  LogD (pH = 7.4) -0.85559696 
Log P 2.3742516  Molar Refractivity 77.9268 cm3
Polarizability 28.928276 Å3 Polar Surface Area 69.97 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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