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131733-92-1 molecular structure
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2-[(6E)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene]acetic acid

ChemBase ID: 128559
Molecular Formular: C13H14O3
Molecular Mass: 218.24846
Monoisotopic Mass: 218.09429431
SMILES and InChIs

SMILES:
C1Cc2ccccc2C(/C(=C/C(=O)O)/C1)O
Canonical SMILES:
OC(=O)/C=C/1\CCCc2c(C1O)cccc2
InChI:
InChI=1S/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15)/b10-8+
InChIKey:
UADPGHINQMWEAG-CSKARUKUSA-N

Cite this record

CBID:128559 http://www.chembase.cn/molecule-128559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(6E)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-ylidene]acetic acid
IUPAC Traditional name
[(6E)-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene]acetic acid
Synonyms
NCS-382
CAS Number
131733-92-1
PubChem SID
162222866
PubChem CID
23714994
5875451
MeSH Name
NCS-382
Wikipedia Title
NCS-382

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.647623  H Acceptors
H Donor LogD (pH = 5.5) 1.2521237 
LogD (pH = 7.4) -0.5253691  Log P 2.1606767 
Molar Refractivity 61.1444 cm3 Polarizability 23.297432 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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