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140-46-5 molecular structure
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3-{[(4-nitrophenyl)carbamoyl]amino}propanoic acid

ChemBase ID: 129671
Molecular Formular: C10H11N3O5
Molecular Mass: 253.21144
Monoisotopic Mass: 253.06987047
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)NCCC(=O)O)[N+](=O)[O-]
Canonical SMILES:
O=C(Nc1ccc(cc1)[N+](=O)[O-])NCCC(=O)O
InChI:
InChI=1S/C10H11N3O5/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)
InChIKey:
MYMZLBHZVRWYRE-UHFFFAOYSA-N

Cite this record

CBID:129671 http://www.chembase.cn/molecule-129671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(4-nitrophenyl)carbamoyl]amino}propanoic acid
IUPAC Traditional name
suosan
Synonyms
N-(((4-Nitrophenyl)amino)carbonyl)-β-alanine monosodium salt
Suosan
CAS Number
140-46-5
PubChem SID
162223960
PubChem CID
8803
8804
Wikipedia Title
Suosan

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia Suosan external link
PubChem 8804 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.617653  H Acceptors
H Donor LogD (pH = 5.5) -1.1222587 
LogD (pH = 7.4) -2.5807323  Log P 0.756067 
Molar Refractivity 62.6031 cm3 Polarizability 22.608307 Å3
Polar Surface Area 124.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
240°C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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