Molecule

ID:23939

General Information
Structure
Molecular Formula
C₁₄H₂₀N₂O₄
Molecular Mass
280.3196
Exact Mass
280.14230713
Charge
0
InChI
InChI=1S/C12H18N2.C2H2O4/c1-2-14-7-3-4-11-8-10(9-13)5-6-12(11)14;3-1(4)2(5)6/h5-6,8H,2-4,7,9,13H2,1H3;(H,3,4)(H,5,6)
InChIKey
PUXGJXFFKDTVRW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CCN1CCCc2c1ccc(c2)CN
Isomeric Smiles
c12c(cc(cc2)CN)CCCN1CC.C(=O)(O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.0852686
LogD (pH = 7.4)
-0.14375243
Log P
2.0483232
Molar Refractivity
61.6192
Polarizability
23.265388
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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