Molecule
ID:122962
General Information
Molecular Formula
C₁₂H₁₁N₃O₃
Molecular Mass
245.23404
Exact Mass
245.08004123
Charge
0
InChI
InChI=1S/C12H11N3O3/c16-10(17)5-7-6-15-9-4-2-1-3-8(9)13-12(15)14-11(7)18/h1-4,7H,5-6H2,(H,16,17)(H,13,14,18)
InChIKey
ULHXWJCMBYFRPF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1Cn2c(NC1=O)nc1c2cccc1
Isomeric Smiles
c12n(CC(C(=O)N1)CC(=O)O)c1c(n2)cccc1
Calculated Properties
JChem
Acid pKa
4.129394
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.38908172
LogD (pH = 7.4)
-2.080253
Log P
0.8834095
Molar Refractivity
63.1827
Polarizability
24.856886
Polar Surface Area
84.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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