Molecule

ID:17707

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c19-14(20)8-10-18-13-7-2-1-5-11(13)17-15(18)12-6-3-4-9-16-12/h1-7,9H,8,10H2,(H,19,20)
InChIKey
MBMOADYKXJNZFL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c(nc2c1cccc2)c1ccccn1
Isomeric Smiles
c1(n(c2c(n1)cccc2)CCC(=O)O)c1ncccc1
Calculated Properties
JChem
Acid pKa
4.595172
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2333426
LogD (pH = 7.4)
-0.50324184
Log P
1.9095631
Molar Refractivity
83.2219
Polarizability
30.063604
Polar Surface Area
68.01
Rotatable Bonds
4
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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