Molecule

ID:61400

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅O₃
Molecular Mass
261.23674
Exact Mass
261.08618924
Charge
0
InChI
InChI=1S/C11H11N5O3/c12-11-14-8(15-16-11)5-13-9(17)6-3-1-2-4-7(6)10(18)19/h1-4H,5H2,(H,13,17)(H,18,19)(H3,12,14,15,16)
InChIKey
GLJKYAZFYFHWKL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1C(=O)O)NCc1n[nH]c(n1)N
Isomeric Smiles
n1c([nH]nc1CNC(=O)c1c(C(=O)O)cccc1)N
Calculated Properties
JChem
Acid pKa
3.5177426
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.5185648
LogD (pH = 7.4)
-3.0709913
Log P
-0.49808395
Molar Refractivity
68.4478
Polarizability
24.12832
Polar Surface Area
133.99
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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