Molecule

ID:14822

General Information
Structure
Molecular Formula
C₁₅H₂₂N₂O₄
Molecular Mass
294.34618
Exact Mass
294.15795719
Charge
0
InChI
InChI=1S/C13H20N2.C2H2O4/c1-10(2)15-7-3-4-12-8-11(9-14)5-6-13(12)15;3-1(4)2(5)6/h5-6,8,10H,3-4,7,9,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
RZMCTLRWEZRZBO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.NCc1ccc2c(c1)CCCN2C(C)C
Isomeric Smiles
c12c(cc(cc2)CN)CCCN1C(C)C.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.66755
LogD (pH = 7.4)
0.2737666
Log P
2.4648983
Molar Refractivity
66.038
Polarizability
25.111868
Polar Surface Area
29.26
Rotatable Bonds
3
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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