Molecule

ID:36049

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-16(2)8-14-13-10-6-9(18-3)4-5-11(10)15-12(13)7-17/h4-8,15H,1-3H3/b14-8+
InChIKey
TXQJWUTXQSCYGV-RIYZIHGNSA-N
Canonic Smiles
O=Cc1[nH]c2c(c1/N=C/N(C)C)cc(cc2)OC
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)/N=C/N(C)C)C=O)OC
Calculated Properties
JChem
Acid pKa
11.651943
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.57986
LogD (pH = 7.4)
0.34070373
Log P
1.1531179
Molar Refractivity
72.9236
Polarizability
27.321938
Polar Surface Area
57.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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