Molecule

ID:117415

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O₃
Molecular Mass
210.22976
Exact Mass
210.10044232
Charge
0
InChI
InChI=1S/C10H14N2O3/c13-9-5-8(15-7-10(9)14)6-12-3-1-11-2-4-12/h5,7,11,14H,1-4,6H2
InChIKey
NTBQLIKGGFURQK-UHFFFAOYSA-N
Canonic Smiles
Oc1coc(cc1=O)CN1CCNCC1
Isomeric Smiles
c1c(=O)c(coc1CN1CCNCC1)O
Calculated Properties
JChem
Acid pKa
9.825586
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.4168448
LogD (pH = 7.4)
-2.038414
Log P
-0.76244724
Molar Refractivity
57.7479
Polarizability
21.669123
Polar Surface Area
61.8
Rotatable Bonds
2
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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