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1-amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid
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ChemBase ID:
133483
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Molecular Formular:
C11H11NO4
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Molecular Mass:
221.20934
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Monoisotopic Mass:
221.06880784
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SMILES and InChIs
SMILES:
c1cc2c(cc1C(=O)O)CCC2(C(=O)O)N
Canonical SMILES:
OC(=O)c1ccc2c(c1)CCC2(N)C(=O)O
InChI:
InChI=1S/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
InChIKey:
LSTPKMWNRWCNLS-UHFFFAOYSA-N
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Cite this record
CBID:133483 http://www.chembase.cn/molecule-133483.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid
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IUPAC Traditional name
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1-amino-2,3-dihydroindene-1,5-dicarboxylic acid
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Synonyms
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1-Amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid
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1-Aminoindan-1, 5-dicarboxylic acid
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UPF 523
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AIDA
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.4009948
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-2.8885412
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LogD (pH = 7.4)
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-4.4912663
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Log P
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-1.3178481
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Molar Refractivity
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55.4928 cm3
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Polarizability
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21.387823 Å3
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Polar Surface Area
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100.62 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
A254
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Biochem/physiol Actions Selective mGluR1 metabotropic glutamate receptor antagonist. |
PATENTS
PATENTS
PubChem Patent
Google Patent