Molecule

ID:116605

General Information
Structure
Molecular Formula
C₁₀H₁₁N₅O
Molecular Mass
217.22724
Exact Mass
217.09636
Charge
0
InChI
InChI=1S/C10H11N5O/c1-6-2-4-7(5-3-6)15-9(11)8(10(12)16)13-14-15/h2-5H,11H2,1H3,(H2,12,16)
InChIKey
BSGXQCHQJZAUKO-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1nnn(c1N)c1ccc(cc1)C
Isomeric Smiles
c1(n(nnc1C(=O)N)c1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
13.0463295
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.3384643
LogD (pH = 7.4)
1.3384664
Log P
1.3384656
Molar Refractivity
60.478
Polarizability
22.28186
Polar Surface Area
99.82
Rotatable Bonds
2
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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