Molecule

ID:123338

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O
Molecular Mass
227.26182
Exact Mass
227.10586205
Charge
0
InChI
InChI=1S/C13H13N3O/c14-10-4-6-12(7-5-10)16-13(17)9-2-1-3-11(15)8-9/h1-8H,14-15H2,(H,16,17)
InChIKey
UDKYPBUWOIPGDY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)NC(=O)c1cccc(c1)N
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)c1cc(N)ccc1
Calculated Properties
JChem
Acid pKa
12.71893
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.3957456
LogD (pH = 7.4)
1.4071299
Log P
1.4072787
Molar Refractivity
70.9923
Polarizability
25.215654
Polar Surface Area
81.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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