Molecule

ID:22200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c1-8-6-9(2)14-12(13-8)15-5-3-4-10(7-15)11(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)
InChIKey
YCSSRSNBRMYUKP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)c1nc(C)cc(n1)C
Isomeric Smiles
c1c(nc(nc1C)N1CCCC(C1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9878316
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.2328224
LogD (pH = 7.4)
-1.7920542
Log P
0.05601364
Molar Refractivity
64.5078
Polarizability
24.07265
Polar Surface Area
66.32
Rotatable Bonds
2
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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