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302602-33-1 molecular structure
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(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid

ChemBase ID: 311160
Molecular Formular: C17H17NO2
Molecular Mass: 267.32238
Monoisotopic Mass: 267.12592879
SMILES and InChIs

SMILES:
n1c(c2ccc(/C=C/C(=O)O)cc2)ccc(c1)CCC
Canonical SMILES:
CCCc1ccc(nc1)c1ccc(cc1)/C=C/C(=O)O
InChI:
InChI=1S/C17H17NO2/c1-2-3-14-6-10-16(18-12-14)15-8-4-13(5-9-15)7-11-17(19)20/h4-12H,2-3H2,1H3,(H,19,20)/b11-7+
InChIKey:
JJIZGFRMYDAVKA-YRNVUSSQSA-N

Cite this record

CBID:311160 http://www.chembase.cn/molecule-311160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]prop-2-enoic acid
Synonyms
(2E)-3-[4-(5-propylpyridin-2-yl)phenyl]acrylic acid
CAS Number
302602-33-1
MDL Number
MFCD00691463

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) 2.9931312  LogD (pH = 7.4) 1.3418581 
Log P 3.40404  Molar Refractivity 79.9104 cm3
Polarizability 31.73014 Å3 Polar Surface Area 50.19 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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