Molecule

ID:72122

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₅O₂
Molecular Mass
283.28532
Exact Mass
283.10692468
Charge
0
InChI
InChI=1S/C14H13N5O2/c1-8-11-12(18-19(8)2)13(16-7-15-11)17-10-5-3-4-9(6-10)14(20)21/h3-7H,1-2H3,(H,20,21)(H,15,16,17)
InChIKey
NHQLPICXTCBHFP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)Nc1ncnc2c1nn(c2C)C
Isomeric Smiles
c12c(c(n(n1)C)C)ncnc2Nc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.7538223
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3016461
LogD (pH = 7.4)
-0.47342047
Log P
1.9999398
Molar Refractivity
88.5375
Polarizability
29.459782
Polar Surface Area
92.93
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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