Molecule

ID:55507

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₅
Molecular Mass
293.2753
Exact Mass
293.1011706
Charge
0
InChI
InChI=1S/C11H13N3O.C2H2O4/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;3-1(4)2(5)6/h1-4,6,9,14H,5,12H2,(H2,13,15);(H,3,4)(H,5,6)
InChIKey
QRBRVWGMSNBYMQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(Cc1c[nH]c2c1cccc2)N.OC(=O)C(=O)O
Isomeric Smiles
[nH]1c2ccccc2c(c1)CC(C(=O)N)N.O=C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
15.949795
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.994071
LogD (pH = 7.4)
-0.2996021
Log P
0.36943445
Molar Refractivity
58.025
Polarizability
23.807716
Polar Surface Area
84.9
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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