Molecule

ID:62874

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c1-18-12(17)7-11(16)10-6-9(14-15-10)8-2-4-13-5-3-8/h2-6H,7H2,1H3,(H,14,15)
InChIKey
VRBZBTAEZNQVQU-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cc([nH]n1)c1ccncc1
Isomeric Smiles
c1(n[nH]c(c1)c1ccncc1)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.74845
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5369812
LogD (pH = 7.4)
0.6056979
Log P
0.6086042
Molar Refractivity
63.7462
Polarizability
25.382538
Polar Surface Area
84.94
Rotatable Bonds
5
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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