Molecule

ID:10901

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₃
Molecular Mass
269.68428
Exact Mass
269.05671894
Charge
0
InChI
InChI=1S/C11H11N3O3.ClH/c15-5-9(11(16)17)14-10-7-3-1-2-4-8(7)12-6-13-10;/h1-4,6,9,15H,5H2,(H,16,17)(H,12,13,14);1H
InChIKey
MOXWZYFMQXUVMA-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)O)Nc1ncnc2c1cccc2.Cl
Isomeric Smiles
c1(NC(C(=O)O)CO)c2c(ncn1)cccc2.Cl
Calculated Properties
JChem
Acid pKa
3.5243297
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3718623
LogD (pH = 7.4)
-2.8051386
Log P
-0.8077147
Molar Refractivity
61.43
Polarizability
23.854565
Polar Surface Area
95.34
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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