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3-{[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid

ChemBase ID: 410122
Molecular Formular: C19H18ClNO3
Molecular Mass: 343.80412
Monoisotopic Mass: 343.09752112
SMILES and InChIs

SMILES:
C(=O)(N1CC(Cc2cc(C(=O)O)ccc2)CC1)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
InChI:
InChI=1S/C19H18ClNO3/c20-17-7-2-1-6-16(17)18(22)21-9-8-14(12-21)10-13-4-3-5-15(11-13)19(23)24/h1-7,11,14H,8-10,12H2,(H,23,24)
InChIKey:
WHWBQIHLXLBDKI-UHFFFAOYSA-N

Cite this record

CBID:410122 http://www.chembase.cn/molecule-410122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
IUPAC Traditional name
3-{[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl}benzoic acid
Synonyms
3-{[1-(2-chlorobenzoyl)-3-pyrrolidinyl]methyl}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 4.044726  H Acceptors
H Donor LogD (pH = 5.5) 2.4154158 
LogD (pH = 7.4) 0.7491507  Log P 3.8820088 
Molar Refractivity 93.6994 cm3 Polarizability 35.453983 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.69  LOG S -4.86 
Polar Surface Area 57.61 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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