Molecule
ID:124122
General Information
Molecular Formula
C₁₀H₁₁N₅O₂
Molecular Mass
233.22664
Exact Mass
233.09127462
Charge
0
InChI
InChI=1S/C10H11N5O2/c1-2-15-13-9(12-14-15)6-3-4-7(10(16)17)8(11)5-6/h3-5H,2,11H2,1H3,(H,16,17)
InChIKey
RFLMYCMCUMIADZ-UHFFFAOYSA-N
Canonic Smiles
CCn1nnc(n1)c1ccc(c(c1)N)C(=O)O
Isomeric Smiles
c1(nn(nn1)CC)c1cc(c(C(=O)O)cc1)N
Calculated Properties
JChem
Acid pKa
4.391716
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8009343
LogD (pH = 7.4)
-0.9591997
Log P
1.979377
Molar Refractivity
85.3414
Polarizability
22.78824
Polar Surface Area
106.92
Rotatable Bonds
3
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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