Molecule

ID:18537

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-7(2)16-12-10(6-14-16)9(13(17)18)5-11(15-12)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKey
YZDILIKIHKVAHO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cnn2C(C)C)C1CC1
Isomeric Smiles
c12c(c(cc(n2)C2CC2)C(=O)O)cnn1C(C)C
Calculated Properties
Provided by Enamine
CLogP
2.40
H Donor
1
Polar Surface Area
68.01
Rotatable Bonds
3
JChem
Log P
1.91
LogD (pH = 7.4)
-1.46
LogD (pH = 5.5)
-0.06
Rotatable Bonds
3
H Donor
1
H Acceptors
4
Polar Surface Area
68.01
Molar Refractivity
77
Polarizability
26.15
Acid pKa
3.52
Lipinski's Rule of Five
true
LOG S
-2.49
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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