Molecule

ID:12344

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c16-9(3-4-10(17)18)15-12-11-8(5-7-14-12)2-1-6-13-11/h1-2,5-7H,3-4H2,(H,17,18)(H,14,15,16)
InChIKey
QXLLOFROZJRIHD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nccc2c1nccc2)CCC(=O)O
Isomeric Smiles
C(=O)(CCC(=O)Nc1nccc2cccnc12)O
Calculated Properties
JChem
Acid pKa
3.5961518
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1273257
LogD (pH = 7.4)
-2.682753
Log P
-0.14205831
Molar Refractivity
63.8922
Polarizability
25.138676
Polar Surface Area
92.18
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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