Molecule

ID:41531

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O₂
Molecular Mass
255.27192
Exact Mass
255.10077667
Charge
0
InChI
InChI=1S/C14H13N3O2/c18-11-6-12(10-4-2-1-3-5-10)14(13(19)7-11)17-9-15-8-16-17/h1-5,8-9,12,14H,6-7H2
InChIKey
HHERVNGKLVPCLC-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)C(C(C1)c1ccccc1)n1ncnc1
Isomeric Smiles
C1(C(=O)CC(=O)CC1c1ccccc1)n1ncnc1
Calculated Properties
JChem
Acid pKa
8.850408
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6813979
LogD (pH = 7.4)
1.6666642
Log P
1.6817851
Molar Refractivity
80.8736
Polarizability
26.32759
Polar Surface Area
64.85
Rotatable Bonds
2
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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