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869947-84-2 molecular structure
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3-[(thiophen-2-ylmethyl)amino]benzoic acid

ChemBase ID: 312236
Molecular Formular: C12H11NO2S
Molecular Mass: 233.28624
Monoisotopic Mass: 233.0510496
SMILES and InChIs

SMILES:
C(=O)(c1cc(NCc2sccc2)ccc1)O
Canonical SMILES:
OC(=O)c1cccc(c1)NCc1cccs1
InChI:
InChI=1S/C12H11NO2S/c14-12(15)9-3-1-4-10(7-9)13-8-11-5-2-6-16-11/h1-7,13H,8H2,(H,14,15)
InChIKey:
NLPALFQBTRMEPX-UHFFFAOYSA-N

Cite this record

CBID:312236 http://www.chembase.cn/molecule-312236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(thiophen-2-ylmethyl)amino]benzoic acid
IUPAC Traditional name
3-[(thiophen-2-ylmethyl)amino]benzoic acid
Synonyms
3-[(2-thienylmethyl)amino]benzoic acid
CAS Number
869947-84-2
MDL Number
MFCD04528207

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) 1.9239851  LogD (pH = 7.4) 0.15223086 
Log P 2.6047413  Molar Refractivity 65.0105 cm3
Polarizability 23.891037 Å3 Polar Surface Area 49.33 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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