Molecule
ID:123168
General Information
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c18-14(19)11-5-3-4-10(8-11)9-17-13-7-2-1-6-12(13)15-16-17/h1-8H,9H2,(H,18,19)
InChIKey
GQCWKBBRLPUSSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Cn1nnc2c1cccc2
Isomeric Smiles
n1n(c2c(n1)cccc2)Cc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.030054
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3262485
LogD (pH = 7.4)
-0.3346335
Log P
2.8070142
Molar Refractivity
81.1429
Polarizability
27.442318
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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