Molecule

ID:103914

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₁₂
Molecular Mass
462.40524
Exact Mass
462.14857428
Charge
0
InChI
InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)
InChIKey
RFEJUZJILGIRHQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(=O)O)O)O.OC(=O)C(C(C(=O)O)O)O.CN1CCCC1c1cccnc1
Isomeric Smiles
CN1CCCC1c1cccnc1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-1.9628259
LogD (pH = 7.4)
-0.31012845
Log P
1.1625347
Molar Refractivity
49.655
Polarizability
19.449343
Polar Surface Area
16.13
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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