Molecule

ID:51774

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₃O₂
Molecular Mass
209.245
Exact Mass
209.11642674
Charge
0
InChI
InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H3,11,12,13,14)
InChIKey
KEKAANXUQSMDMK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(n1)N)OC(C)(C)C
Isomeric Smiles
C(=O)(Nc1nc(N)ccc1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.900983
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7678553
LogD (pH = 7.4)
2.022057
Log P
2.0265236
Molar Refractivity
59.5207
Polarizability
21.689869
Polar Surface Area
77.24
Rotatable Bonds
3
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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