Molecule

ID:58807

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c17-12-10-3-1-2-4-11(10)13(18)16(12)6-5-9-7-14-15-8-9/h1-4,7-8H,5-6H2,(H,14,15)
InChIKey
FLPXNNZKIUNNPQ-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2c[nH]nc2)C(=O)c2c1cccc2
Isomeric Smiles
[nH]1cc(cn1)CCN1C(=O)c2c(C1=O)cccc2
Calculated Properties
JChem
Acid pKa
14.383895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2342765
LogD (pH = 7.4)
1.2344157
Log P
1.2344174
Molar Refractivity
67.2665
Polarizability
24.239784
Polar Surface Area
66.06
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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