Molecule
ID:27222
General Information
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c14-16-13(17)10-7-12(8-5-6-8)15-11-4-2-1-3-9(10)11/h1-4,7-8H,5-6,14H2,(H,16,17)
InChIKey
LOSFWVILZWCLLS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nc2c1cccc2)C1CC1
Isomeric Smiles
c1(cc(nc2c1cccc2)C1CC1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.508267
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5943592
LogD (pH = 7.4)
1.5962079
Log P
1.5962315
Molar Refractivity
65.5325
Polarizability
25.930775
Polar Surface Area
68.01
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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