Molecule

ID:48501

General Information
Structure
Molecular Formula
C₁₅H₁₄N₂O₂
Molecular Mass
254.28386
Exact Mass
254.1055277
Charge
0
InChI
InChI=1S/C15H14N2O2/c18-15(19)12-7-3-9-16-14(12)17-10-4-6-11-5-1-2-8-13(11)17/h1-3,5,7-9H,4,6,10H2,(H,18,19)
InChIKey
DGAHWHCIJQCFSK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccnc1N1CCCc2c1cccc2
Isomeric Smiles
N1(c2c(C(=O)O)cccn2)c2c(CCC1)cccc2
Calculated Properties
JChem
Acid pKa
1.8401577
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3389301
LogD (pH = 7.4)
-0.060459178
Log P
1.7088972
Molar Refractivity
72.7643
Polarizability
27.204443
Polar Surface Area
53.43
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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