Molecule

ID:117505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c16-13(17)9-5-6-12-11(7-9)14-8-15(12)10-3-1-2-4-10/h5-8,10H,1-4H2,(H,16,17)
InChIKey
WLNVBEPDJTXPOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2C1CCCC1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)C1CCCC1
Calculated Properties
JChem
Acid pKa
2.3250306
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2145231
LogD (pH = 7.4)
-0.11950627
Log P
1.366543
Molar Refractivity
63.5346
Polarizability
25.367638
Polar Surface Area
55.12
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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