Molecule

ID:1116

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
InChIKey
XKFPYPQQHFEXRZ-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1)C(=O)NNCc1ccccc1
Isomeric Smiles
o1nc(C(=O)NNCc2ccccc2)cc1C
Calculated Properties
JChem
Acid pKa
12.021473
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.423697
LogD (pH = 7.4)
1.4254845
Log P
1.4255166
Molar Refractivity
74.7803
Polarizability
23.79468
Polar Surface Area
67.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.19
LOG S
-3.01
Solubility (Water)
2.24e-01 g/l
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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