Molecule

ID:117513

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c18-14(19)11-3-4-13-12(6-11)16-9-17(13)8-10-2-1-5-15-7-10/h1-7,9H,8H2,(H,18,19)
InChIKey
NCRJSXYOJDBICO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)ncn2Cc1cccnc1
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)Cc1cnccc1
Calculated Properties
JChem
Acid pKa
2.324122
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.27620995
LogD (pH = 7.4)
-0.9087029
Log P
0.16214064
Molar Refractivity
69.5771
Polarizability
27.425964
Polar Surface Area
68.01
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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