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53624-18-3 molecular structure
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4-[(prop-2-en-1-yl)amino]benzoic acid

ChemBase ID: 311195
Molecular Formular: C10H11NO2
Molecular Mass: 177.19984
Monoisotopic Mass: 177.0789786
SMILES and InChIs

SMILES:
C(=O)(c1ccc(NCC=C)cc1)O
Canonical SMILES:
C=CCNc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C10H11NO2/c1-2-7-11-9-5-3-8(4-6-9)10(12)13/h2-6,11H,1,7H2,(H,12,13)
InChIKey:
KAAMYCLKDWDNNY-UHFFFAOYSA-N

Cite this record

CBID:311195 http://www.chembase.cn/molecule-311195.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(prop-2-en-1-yl)amino]benzoic acid
IUPAC Traditional name
4-(prop-2-en-1-ylamino)benzoic acid
Synonyms
4-(allylamino)benzoic acid
CAS Number
53624-18-3
MDL Number
MFCD02252822

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) 0.9846305  LogD (pH = 7.4) -0.78531194 
Log P 1.6846966  Molar Refractivity 52.6707 cm3
Polarizability 19.072542 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

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