Molecule

ID:41987

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-15(10-6-3-2-4-7-10)12-11(13(16)17)8-5-9-14-12/h5,8-10H,2-4,6-7H2,1H3,(H,16,17)
InChIKey
NBWYSKBYIIBKEY-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncccc1C(=O)O)C1CCCCC1
Isomeric Smiles
c1(c(C(=O)O)cccn1)N(C1CCCCC1)C
Calculated Properties
JChem
Acid pKa
2.4453065
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2474552
LogD (pH = 7.4)
0.41723463
Log P
1.2721835
Molar Refractivity
66.9136
Polarizability
25.06493
Polar Surface Area
53.43
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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