Molecule

ID:30166

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₂N₂O₄
Molecular Mass
294.34618
Exact Mass
294.15795719
Charge
0
InChI
InChI=1S/C13H20N2.C2H2O4/c1-2-7-15-8-3-4-12-9-11(10-14)5-6-13(12)15;3-1(4)2(5)6/h5-6,9H,2-4,7-8,10,14H2,1H3;(H,3,4)(H,5,6)
InChIKey
QDBRBZWCXUODAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CCCN1CCCc2c1ccc(c2)CN
Isomeric Smiles
c12N(CCCc1cc(cc2)CN)CCC.O=C(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.60844827
LogD (pH = 7.4)
0.37803468
Log P
2.5708456
Molar Refractivity
66.1432
Polarizability
25.111998
Polar Surface Area
29.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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