Molecule

ID:40554

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₅O₂
Molecular Mass
287.31708
Exact Mass
287.13822481
Charge
0
InChI
InChI=1S/C14H17N5O2/c1-3-21-10(2)17-18-14(20)12-9-16-19(13(12)15)11-7-5-4-6-8-11/h4-9H,3,15H2,1-2H3,(H,18,20)/b17-10+
InChIKey
LCGQSAQHSIXDBZ-LICLKQGHSA-N
Canonic Smiles
CCO/C(=N/NC(=O)c1cnn(c1N)c1ccccc1)/C
Isomeric Smiles
c1(c(cnn1c1ccccc1)C(=O)N/N=C(/OCC)\C)N
Calculated Properties
JChem
Acid pKa
9.566246
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.5196767
LogD (pH = 7.4)
1.5172437
Log P
1.5198598
Molar Refractivity
80.3392
Polarizability
30.172749
Polar Surface Area
94.53
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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