Molecule

ID:117510

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c16-13(17)9-3-4-12-11(6-9)14-8-15(12)7-10-2-1-5-18-10/h3-4,6,8,10H,1-2,5,7H2,(H,16,17)
InChIKey
MKCURZWODSHALM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2CC1CCCO1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)CC1OCCC1
Calculated Properties
JChem
Acid pKa
2.32513
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.27996835
LogD (pH = 7.4)
-1.0494049
Log P
0.42971316
Molar Refractivity
65.3761
Polarizability
26.065931
Polar Surface Area
64.35
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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