Molecule
ID:123107
General Information
Molecular Formula
C₁₄H₁₃N₅O₃
Molecular Mass
299.28472
Exact Mass
299.1018393
Charge
0
InChI
InChI=1S/C14H13N5O3/c1-8-10(4-5-11(20)21)13(22)19-14(16-8)17-12(18-19)9-3-2-6-15-7-9/h2-3,6-7H,4-5H2,1H3,(H,20,21)(H,16,17,18)
InChIKey
IXOGANTYGWOTRL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)[nH]c2n(c1=O)nc(n2)c1cccnc1
Isomeric Smiles
n12c(nc(n1)c1cnccc1)[nH]c(c(c2=O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.420063
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.10997076
LogD (pH = 7.4)
-1.6658618
Log P
1.0510869
Molar Refractivity
90.5188
Polarizability
29.326347
Polar Surface Area
110.0
Rotatable Bonds
4
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
No Data Available
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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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