Molecule

ID:60833

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃
Molecular Mass
259.26062
Exact Mass
259.09569129
Charge
0
InChI
InChI=1S/C13H13N3O3/c1-19-12(18)7-8-6-11(17)16-10-5-3-2-4-9(10)15-13(16)14-8/h2-6,8,17H,7H2,1H3,(H,14,15)
InChIKey
UTVAIJQVNSREMC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC1C=C(O)n2c(N1)nc1c2cccc1
Isomeric Smiles
n12c(nc3c2cccc3)NC(C=C1O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.857162
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.348273
LogD (pH = 7.4)
1.9472041
Log P
1.9680623
Molar Refractivity
78.9132
Polarizability
27.315523
Polar Surface Area
76.38
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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