Molecule

ID:58605

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c1-9-5-6-11-10(7-9)12(15-8-17(2)3)13(16-11)14(18)19-4/h5-8,16H,1-4H3/b15-8+
InChIKey
OLTADUJDNGJVKR-OVCLIPMQSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1/N=C/N(C)C)cc(cc2)C
Isomeric Smiles
c1(c([nH]c2c1cc(cc2)C)C(=O)OC)/N=C/N(C)C
Calculated Properties
JChem
Acid pKa
10.202006
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42384988
LogD (pH = 7.4)
1.5149689
Log P
2.115185
Molar Refractivity
76.9429
Polarizability
29.099
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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