Molecule

ID:122315

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₃
Molecular Mass
261.2765
Exact Mass
261.11134136
Charge
0
InChI
InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
InChIKey
CLQMBPJKHLGMQK-UHFFFAOYSA-N
Canonic Smiles
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C
Isomeric Smiles
C1(=NC(C(=O)N1)(C(C)C)C)c1c(C(=O)O)cccn1
Calculated Properties
JChem
Acid pKa
3.6559014
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.39163113
LogD (pH = 7.4)
-1.8635663
Log P
1.4649472
Molar Refractivity
68.0271
Polarizability
25.907177
Polar Surface Area
91.65
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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