Molecule

ID:13938

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c12-7(11(15)16)5-6-10-13-8-3-1-2-4-9(8)14-10/h1-4,7H,5-6,12H2,(H,13,14)(H,15,16)
InChIKey
ULRAOHIYUQZJKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(CCc1nc2c([nH]1)cccc2)N
Isomeric Smiles
c12c(nc([nH]1)CCC(C(=O)O)N)cccc2
Calculated Properties
JChem
Acid pKa
2.2714434
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.8238037
LogD (pH = 7.4)
-1.5951725
Log P
-1.5992924
Molar Refractivity
58.0532
Polarizability
24.042683
Polar Surface Area
92.0
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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