Molecule

ID:62686

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₃
Molecular Mass
263.29238
Exact Mass
263.12699142
Charge
0
InChI
InChI=1S/C13H17N3O3/c1-9(17)16-6-2-3-12(16)11-8-14-10(7-15-11)4-5-13(18)19/h7-8,12H,2-6H2,1H3,(H,18,19)
InChIKey
HURMAGGIVGJLAZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ncc(nc1)C1CCCN1C(=O)C
Isomeric Smiles
N1(C(c2ncc(nc2)CCC(=O)O)CCC1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.502112
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.6282737
LogD (pH = 7.4)
-4.0131893
Log P
-0.63834935
Molar Refractivity
66.807
Polarizability
26.162027
Polar Surface Area
83.39
Rotatable Bonds
4
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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