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3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

ChemBase ID: 866025
Molecular Formular: C16H21NO4S
Molecular Mass: 323.40724
Monoisotopic Mass: 323.11912916
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(C(=O)O)cc(c1)/C=C/CCC)N1CCCC1
Canonical SMILES:
CCC/C=C/c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
InChI:
InChI=1S/C16H21NO4S/c1-2-3-4-7-13-10-14(16(18)19)12-15(11-13)22(20,21)17-8-5-6-9-17/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,18,19)/b7-4+
InChIKey:
QEQDCQHTIOTINY-QPJJXVBHSA-N

Cite this record

CBID:866025 http://www.chembase.cn/molecule-866025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
IUPAC Traditional name
3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
Synonyms
3-[(1E)-pent-1-en-1-yl]-5-(pyrrolidin-1-ylsulfonyl)benzoic 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 3.6852436  H Acceptors
H Donor LogD (pH = 5.5) 1.2894213 
LogD (pH = 7.4) -0.20887478  Log P 3.1024835 
Molar Refractivity 87.3683 cm3 Polarizability 33.621983 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.93  LOG S -4.92 
Polar Surface Area 74.68 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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