Molecule

ID:30106

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c1-7-11(12(17)18)13-14-15(7)10-5-3-9(4-6-10)8(2)16/h3-6H,1-2H3,(H,17,18)
InChIKey
UYXXIWQULHTIHN-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)n1nnc(c1C)C(=O)O
Isomeric Smiles
c1(nnn(c1C)c1ccc(C(=O)C)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8477128
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1208429
LogD (pH = 7.4)
-2.0113342
Log P
1.4788306
Molar Refractivity
65.2134
Polarizability
24.401608
Polar Surface Area
85.08
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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