Molecule

ID:35764

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₂
Molecular Mass
305.3306
Exact Mass
305.11642674
Charge
0
InChI
InChI=1S/C18H15N3O2/c1-12-5-7-13(8-6-12)16-10-17(20-11-19-16)21-15-4-2-3-14(9-15)18(22)23/h2-11H,1H3,(H,22,23)(H,19,20,21)
InChIKey
WZJOFRRORQFSGU-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1ncnc(c1)Nc1cccc(c1)C(=O)O
Isomeric Smiles
c1(cc(ncn1)c1ccc(cc1)C)Nc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.8302298
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.4463136
LogD (pH = 7.4)
1.6853876
Log P
3.8765357
Molar Refractivity
88.5836
Polarizability
34.308918
Polar Surface Area
75.11
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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