Molecule

ID:48484

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃
Molecular Mass
210.22976
Exact Mass
210.10044232
Charge
0
InChI
InChI=1S/C10H14N2O3/c1-2-12(6-7-13)9-8(10(14)15)4-3-5-11-9/h3-5,13H,2,6-7H2,1H3,(H,14,15)
InChIKey
VSGJADSOJMHPEB-UHFFFAOYSA-N
Canonic Smiles
OCCN(c1ncccc1C(=O)O)CC
Isomeric Smiles
c1(c(nccc1)N(CCO)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.437123
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8845196
LogD (pH = 7.4)
-1.729157
Log P
-0.84375006
Molar Refractivity
56.9403
Polarizability
20.93441
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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