Molecule

ID:58241

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c17-12-9-3-1-2-4-10(9)13(18)16(12)8-5-11-14-6-7-15-11/h1-4,6-7H,5,8H2,(H,14,15)
InChIKey
UACMVISDTWGEFG-UHFFFAOYSA-N
Canonic Smiles
O=C1N(CCc2ncc[nH]2)C(=O)c2c1cccc2
Isomeric Smiles
c1c[nH]c(n1)CCN1C(=O)c2c(C1=O)cccc2
Calculated Properties
JChem
Acid pKa
12.9466
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.04338632
LogD (pH = 7.4)
0.78307486
Log P
0.8332814
Molar Refractivity
65.8053
Polarizability
24.246714
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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