Molecule

ID:11104

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₄
Molecular Mass
280.3196
Exact Mass
280.14230713
Charge
0
InChI
InChI=1S/C12H18N2.C2H2O4/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12;3-1(4)2(5)6/h4-5,8-9,11,14H,1-3,6-7,10H2;(H,3,4)(H,5,6)
InChIKey
YJBUKUUFOOHXSD-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CC1)NCc1ccccn1.OC(=O)C(=O)O
Isomeric Smiles
n1c(CNC2CCCCC2)cccc1.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8191125
LogD (pH = 7.4)
0.6870149
Log P
2.1946647
Molar Refractivity
57.6411
Polarizability
23.143332
Polar Surface Area
24.92
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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