Molecule

ID:119899

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂
Molecular Mass
209.245
Exact Mass
209.11642674
Charge
0
InChI
InChI=1S/C10H15N3O2/c1-7-6-8(2)13-10(12-7)11-5-3-4-9(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
InChIKey
BVTPAQUYSVYQDA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNc1nc(C)cc(n1)C
Isomeric Smiles
c1(nc(cc(n1)C)C)NCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0389028
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.109563
LogD (pH = 7.4)
-2.62868
Log P
-0.8741554
Molar Refractivity
57.5841
Polarizability
21.12589
Polar Surface Area
75.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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