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162214399 molecular structure
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bis(N-(1H-indol-6-ylmethyl)cyclopropanamine); oxalic acid

ChemBase ID: 120046
Molecular Formular: C26H30N4O4
Molecular Mass: 462.5408
Monoisotopic Mass: 462.22670546
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)O.c12[nH]ccc1ccc(c2)CNC1CC1.c12[nH]ccc1ccc(c2)CNC1CC1
Canonical SMILES:
c1cc2c([nH]1)cc(cc2)CNC1CC1.c1cc2c([nH]1)cc(cc2)CNC1CC1.OC(=O)C(=O)O
InChI:
InChI=1S/2C12H14N2.C2H2O4/c2*1-2-10-5-6-13-12(10)7-9(1)8-14-11-3-4-11;3-1(4)2(5)6/h2*1-2,5-7,11,13-14H,3-4,8H2;(H,3,4)(H,5,6)
InChIKey:
AMXWADWEQNBGNM-UHFFFAOYSA-N

Cite this record

CBID:120046 http://www.chembase.cn/molecule-120046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(N-(1H-indol-6-ylmethyl)cyclopropanamine); oxalic acid
IUPAC Traditional name
bis(N-(1H-indol-6-ylmethyl)cyclopropanamine); oxalic acid
Synonyms
N-((1H-indol-6-yl)methyl)cyclopropanamine hemioxalate
PubChem SID
162214399
PubChem CID
51051818

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 51051818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.347221  H Acceptors
H Donor LogD (pH = 5.5) -1.0725317 
LogD (pH = 7.4) 0.045405447  Log P 2.0959213 
Molar Refractivity 57.6037 cm3 Polarizability 23.795609 Å3
Polar Surface Area 27.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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