Molecule

ID:33130

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃
Molecular Mass
247.24992
Exact Mass
247.09569129
Charge
0
InChI
InChI=1S/C12H13N3O3/c16-11(17)8-3-6-15(7-4-8)12-14-10-9(18-12)2-1-5-13-10/h1-2,5,8H,3-4,6-7H2,(H,16,17)
InChIKey
GKYOKNGSKMTPCN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nc2c(o1)cccn2
Isomeric Smiles
n1c(oc2c1nccc2)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.3295546
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.0956606
LogD (pH = 7.4)
-1.6486839
Log P
1.2926021
Molar Refractivity
64.4228
Polarizability
24.296755
Polar Surface Area
79.46
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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