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162214400 molecular structure
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bis((furan-2-ylmethyl)(1H-indol-6-ylmethyl)amine); oxalic acid

ChemBase ID: 120047
Molecular Formular: C30H30N4O6
Molecular Mass: 542.5824
Monoisotopic Mass: 542.2165347
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)O.c12[nH]ccc1ccc(c2)CNCc1occc1.c12[nH]ccc1ccc(c2)CNCc1occc1
Canonical SMILES:
N(Cc1ccco1)Cc1ccc2c(c1)[nH]cc2.N(Cc1ccco1)Cc1ccc2c(c1)[nH]cc2.OC(=O)C(=O)O
InChI:
InChI=1S/2C14H14N2O.C2H2O4/c2*1-2-13(17-7-1)10-15-9-11-3-4-12-5-6-16-14(12)8-11;3-1(4)2(5)6/h2*1-8,15-16H,9-10H2;(H,3,4)(H,5,6)
InChIKey:
OEMZKTZMECVFRM-UHFFFAOYSA-N

Cite this record

CBID:120047 http://www.chembase.cn/molecule-120047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((furan-2-ylmethyl)(1H-indol-6-ylmethyl)amine); oxalic acid
IUPAC Traditional name
bis((furan-2-ylmethyl)(1H-indol-6-ylmethyl)amine); oxalic acid
Synonyms
N-((1H-indol-6-yl)methyl)-1-(furan-2-yl)methanamine hemioxalate
PubChem SID
162214400
PubChem CID
51051819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
InterBioScreen
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Data Source Data ID
PubChem 51051819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.347218  H Acceptors
H Donor LogD (pH = 5.5) 0.08845739 
LogD (pH = 7.4) 1.8109853  Log P 2.4150765 
Molar Refractivity 67.396 cm3 Polarizability 27.24435 Å3
Polar Surface Area 40.96 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
0,5 (COOH)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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