Molecule

ID:72275

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₂
Molecular Mass
255.27192
Exact Mass
255.10077667
Charge
0
InChI
InChI=1S/C14H13N3O2/c18-13-10-4-1-2-5-11(10)14(19)17(13)9-3-6-12-15-7-8-16-12/h1-2,4-5,7-8H,3,6,9H2,(H,15,16)
InChIKey
WDKDBQFTGAPJFD-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCCc2ncc[nH]2)C(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)C(=O)N(C2=O)CCCc1ncc[nH]1
Calculated Properties
JChem
Acid pKa
12.975954
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.32002544
LogD (pH = 7.4)
1.0686615
Log P
1.1219426
Molar Refractivity
70.5603
Polarizability
26.080694
Polar Surface Area
66.06
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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