Molecule

ID:48459

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃
Molecular Mass
210.22976
Exact Mass
210.10044232
Charge
0
InChI
InChI=1S/C10H14N2O3/c1-2-12(5-6-13)9-7-8(10(14)15)3-4-11-9/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKey
MRKYCQFHJPSAEK-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1nccc(c1)C(=O)O)CC
Isomeric Smiles
c1(cc(C(=O)O)ccn1)N(CCO)CC
Calculated Properties
JChem
Acid pKa
0.8924613
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.91547537
LogD (pH = 7.4)
-1.3164598
Log P
-0.90687567
Molar Refractivity
56.9403
Polarizability
20.93352
Polar Surface Area
73.66
Rotatable Bonds
5
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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