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50930-79-5 molecular structure
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phenylazaniumyl 2-carboxybenzoate

ChemBase ID: 106697
Molecular Formular: C14H11NO4
Molecular Mass: 257.24144
Monoisotopic Mass: 257.06880784
SMILES and InChIs

SMILES:
[NH+]c1ccccc1.OC(=O)c1ccccc1C(=O)[O-]
Canonical SMILES:
OC(=O)c1ccccc1C(=O)[O-].[NH+]c1ccccc1
InChI:
InChI=1S/C8H6O4.C6H7N/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-6-4-2-1-3-5-6/h1-4H,(H,9,10)(H,11,12);1-5H,7H2/q;+1/p-1
InChIKey:
QRCFSGZMDHVCMN-UHFFFAOYSA-M

Cite this record

CBID:106697 http://www.chembase.cn/molecule-106697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenylazaniumyl 2-carboxybenzoate
IUPAC Traditional name
phenylaminio hydrogen phthalate
Synonyms
ANILINE HYDROGEN PHTHALATE
CAS Number
50930-79-5
PubChem SID
162087218
PubChem CID
44135383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05201056 external link Add to cart Please log in.
Data Source Data ID
PubChem 44135383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 2.9412112 
H Acceptors H Donor
LogD (pH = 5.5) -1.533879  LogD (pH = 7.4) -4.100739 
Log P 1.2884116  Molar Refractivity 51.4075 cm3
Polarizability 14.991259 Å3 Polar Surface Area 77.43 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201056 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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