Molecule

ID:30119

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₃O₂
Molecular Mass
291.30402
Exact Mass
291.10077667
Charge
0
InChI
InChI=1S/C17H13N3O2/c21-15(22)9-10-20-14-8-4-1-5-11(14)16-17(20)19-13-7-3-2-6-12(13)18-16/h1-8H,9-10H2,(H,21,22)
InChIKey
ZNYVWYUAXRQFMR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1c2nc3ccccc3nc2c2c1cccc2
Isomeric Smiles
c12n(c3c(c1nc1c(n2)cccc1)cccc3)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.6160502
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1711843
LogD (pH = 7.4)
0.39476547
Log P
3.1087027
Molar Refractivity
80.1259
Polarizability
34.190304
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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