Molecule
ID:45371
General Information
Molecular Formula
C₁₂H₁₁N₃O
Molecular Mass
213.23524
Exact Mass
213.09021199
Charge
0
InChI
InChI=1S/C12H11N3O/c13-10-2-1-3-11(8-10)15-12(16)9-4-6-14-7-5-9/h1-8H,13H2,(H,15,16)
InChIKey
IFZUSOBLKLWQIS-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)NC(=O)c1ccncc1
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1)c1ccncc1
Calculated Properties
JChem
Acid pKa
12.644195
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0106819
LogD (pH = 7.4)
1.0184301
Log P
1.0185323
Molar Refractivity
64.135
Polarizability
23.177736
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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